[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone

C30H25ClN6O5S — CID 118033818

IUPAC[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C30H25ClN6O5S/c31-26-17-32-30(33-21-7-6-16-35(18-21)29(38)20-12-14-22(15-13-20)37(39)40)34-28(26)25-19-36(27-11-5-4-10-24(25)27)43(41,42)23-8-2-1-3-9-23/h1-5,8-15,17,19,21H,6-7,16,18H2,(H,32,33,34)/t21-/m1/s1
InChIKeyXOYGXYYEYPDZRH-OAQYLSRUSA-N
MW617.09 g/mol
LogP5.61
Rot. Bonds7

About [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone

[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 118033818) has the molecular formula C30H25ClN6O5S and a molecular weight of 617.09 g/mol. Its IUPAC name is [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID118033818
Molecular FormulaC30H25ClN6O5S
Molecular Weight617.09 g/mol
Exact Mass616.13
IUPAC Name[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1
InChIInChI=1S/C30H25ClN6O5S/c31-26-17-32-30(33-21-7-6-16-35(18-21)29(38)20-12-14-22(15-13-20)37(39)40)34-28(26)25-19-36(27-11-5-4-10-24(25)27)43(41,42)23-8-2-1-3-9-23/h1-5,8-15,17,19,21H,6-7,16,18H2,(H,32,33,34)/t21-/m1/s1
InChIKeyXOYGXYYEYPDZRH-OAQYLSRUSA-N
XLogP5.61
TPSA140.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.09
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone (CID 118033818) is [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1.
What is the InChIKey of [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is XOYGXYYEYPDZRH-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H25ClN6O5S/c31-26-17-32-30(33-21-7-6-16-35(18-21)29(38)20-12-14-22(15-13-20)37(39)40)34-28(26)25-19-36(27-11-5-4-10-24(25)27)43(41,42)23-8-2-1-3-9-23/h1-5,8-15,17,19,21H,6-7,16,18H2,(H,32,33,34)/t21-/m1/s1.
What are the key properties of [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone?
[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 617.09 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 118033818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).