N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide

C22H26ClN5O4S — CID 167168231

IUPACN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1cc2cn[nH]c2c(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C
InChIInChI=1S/C22H26ClN5O4S/c1-14-10-16-12-24-26-21(16)22(15(14)2)33(30,31)27(3)13-20(29)25-17-4-5-19(18(23)11-17)28-6-8-32-9-7-28/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyRNHQLCVMGKEKIS-UHFFFAOYSA-N
MW492.00 g/mol
LogP2.93
Rot. Bonds6

About N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide

N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide (PubChem CID 167168231) has the molecular formula C22H26ClN5O4S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide
PubChem CID167168231
Molecular FormulaC22H26ClN5O4S
Molecular Weight492.00 g/mol
Exact Mass491.14
IUPAC NameN-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide
SMILESCc1cc2cn[nH]c2c(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C
InChIInChI=1S/C22H26ClN5O4S/c1-14-10-16-12-24-26-21(16)22(15(14)2)33(30,31)27(3)13-20(29)25-17-4-5-19(18(23)11-17)28-6-8-32-9-7-28/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,26)(H,25,29)
InChIKeyRNHQLCVMGKEKIS-UHFFFAOYSA-N
XLogP2.93
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.00
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chloro-4-morpholino-phenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 164573822
(2S)-N-(3-chloro-4-morpholino-phenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168310
2-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl-methyl-amino]-N-(3-methyl-4-morpholino-phenyl)acetamide
CID 171395416
N-(3-fluoro-4-morpholino-phenyl)-2-[methyl-[(5-methyl-2H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171395441
N-(3-chloro-4-morpholino-phenyl)-2-[(3-fluoro-5-methyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 171395596
(2S)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 164573572
(2R)-N-[3-chloro-4-(2-hydroxyethylamino)phenyl]-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 167168390
N-(3-chloro-4-morpholin-4-ylphenyl)-1-[[5-(difluoromethyl)-1H-indazol-7-yl]sulfonyl]azetidine-2-carboxamide
CID 171442742
N-(3-chloro-4-morpholino-phenyl)-2-[(5-cyclopropyl-1H-indazol-7-yl)sulfonyl-methyl-amino]acetamide
CID 164573440
US20240132480, Example 32
CID 164573674
US20240132480, Example 153
CID 164573729
2-[(5-bromo-1H-indazol-7-yl)sulfonyl-methyl-amino]-N-(3-chloro-4-morpholino-phenyl)acetamide
CID 164573911

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The IUPAC name of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide (CID 167168231) is N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide.
What is the SMILES notation for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The canonical SMILES for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide is Cc1cc2cn[nH]c2c(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C.
What is the InChIKey of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide?
The InChIKey is RNHQLCVMGKEKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O4S/c1-14-10-16-12-24-26-21(16)22(15(14)2)33(30,31)27(3)13-20(29)25-17-4-5-19(18(23)11-17)28-6-8-32-9-7-28/h4-5,10-12H,6-9,13H2,1-3H3,(H,24,26)(H,25,29).
What are the key properties of N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide?
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide has a molecular weight of 492.00 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-morpholin-4-ylphenyl)-2-[(5,6-dimethyl-1H-indazol-7-yl)sulfonyl-methylamino]acetamide is sourced from PubChem (CID 167168231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).