1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride

C62H53Cl3N10O10S2 — CID 158254887

IUPAC1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C[C@@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C31H26ClN5O5S.C24H23ClN4O2S.C7H4ClNO3/c32-27-18-33-29(17-21-7-6-16-35(19-21)31(38)22-12-14-23(15-13-22)37(39)40)34-30(27)26-20-36(28-11-5-4-10-25(26)28)43(41,42)24-8-2-1-3-9-24;25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-5,8-15,18,20-21H,6-7,16-17,19H2;1-5,8-11,15-17,26H,6-7,12-14H2;1-4H/t21-;17-;/m00./s1
InChIKeyGHDVXGKZTAFHQP-HBXIHFRHSA-N
MW1268.66 g/mol
LogP12.50
Rot. Bonds14

About 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride

1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride (PubChem CID 158254887) has the molecular formula C62H53Cl3N10O10S2 and a molecular weight of 1268.66 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride
PubChem CID158254887
Molecular FormulaC62H53Cl3N10O10S2
Molecular Weight1268.66 g/mol
Exact Mass1266.25
IUPAC Name1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride
SMILESO=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C[C@@H]3CCCNC3)ncc2Cl)c2ccccc21
InChIInChI=1S/C31H26ClN5O5S.C24H23ClN4O2S.C7H4ClNO3/c32-27-18-33-29(17-21-7-6-16-35(19-21)31(38)22-12-14-23(15-13-22)37(39)40)34-30(27)26-20-36(28-11-5-4-10-25(26)28)43(41,42)24-8-2-1-3-9-24;25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-5,8-15,18,20-21H,6-7,16-17,19H2;1-5,8-11,15-17,26H,6-7,12-14H2;1-4H/t21-;17-;/m00./s1
InChIKeyGHDVXGKZTAFHQP-HBXIHFRHSA-N
XLogP12.50
TPSA265.39 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001268.66
LogP ≤ 512.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(R,E)-N-(4-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidine-1-carbonyl)phenyl)-4-(dimethylamino)but-2-enamide
CID 118025506
(R)-(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)(4-nitrophenyl)methanone
CID 118033818
(R)-(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-yl)amino)piperidin-1-yl)methanone
CID 121486732
(4-amino-2-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025094
(4-aminophenyl)(3-((5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)methyl)piperidin-1-yl)methanone trifluoroacetic acid salt
CID 118025146
(4-amino-3-fluorophenyl)(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)methanone
CID 118025431
(4-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)piperidin-1-yl)(2-fluoro-4-nitrophenyl)methanone
CID 118025523
N-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluoro-4-nitrobenzamide
CID 121284443
(+/-)-4-amino-N-(3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 121284469
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 122533612
[4-[[5-Chloro-4-(1-phenylsulfanylindol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 144832912
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 158766265

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride?
The IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride (CID 158254887) is 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride?
The canonical SMILES for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride is O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Cc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(C[C@@H]3CCCNC3)ncc2Cl)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride?
The InChIKey is GHDVXGKZTAFHQP-HBXIHFRHSA-N. The full InChI is InChI=1S/C31H26ClN5O5S.C24H23ClN4O2S.C7H4ClNO3/c32-27-18-33-29(17-21-7-6-16-35(19-21)31(38)22-12-14-23(15-13-22)37(39)40)34-30(27)26-20-36(28-11-5-4-10-25(26)28)43(41,42)24-8-2-1-3-9-24;25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;8-7(10)5-1-3-6(4-2-5)9(11)12/h1-5,8-15,18,20-21H,6-7,16-17,19H2;1-5,8-11,15-17,26H,6-7,12-14H2;1-4H/t21-;17-;/m00./s1.
What are the key properties of 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride?
1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride has a molecular weight of 1268.66 g/mol, XLogP of 12.50, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[5-chloro-2-[[(3S)-piperidin-3-yl]methyl]pyrimidin-4-yl]indole;[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]methyl]piperidin-1-yl]-(4-nitrophenyl)methanone;4-nitrobenzoyl chloride is sourced from PubChem (CID 158254887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).