5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide

C22H19ClN4O4S — CID 162672746

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cc(=O)[nH]cn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H19ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)27-20(21)22(29)24-10-15-9-19(28)26-11-25-15/h3-9,11,27H,10H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyZGHKWCWZOCLGSN-UHFFFAOYSA-N
MW470.94 g/mol
LogP3.28
Rot. Bonds5

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide (PubChem CID 162672746) has the molecular formula C22H19ClN4O4S and a molecular weight of 470.94 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
PubChem CID162672746
Molecular FormulaC22H19ClN4O4S
Molecular Weight470.94 g/mol
Exact Mass470.08
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cc(=O)[nH]cn3)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H19ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)27-20(21)22(29)24-10-15-9-19(28)26-11-25-15/h3-9,11,27H,10H2,1-2H3,(H,24,29)(H,25,26,28)
InChIKeyZGHKWCWZOCLGSN-UHFFFAOYSA-N
XLogP3.28
TPSA124.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013828
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 90676827
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-ethylsulfonyl-1H-indole-2-carboxamide
CID 155519742
5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 166068006
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 51353994
N-(benzenesulfonyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155565781
ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate
CID 11318113
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 3010616
5-fluoro-3-methyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 137001781
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide
CID 166068026
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
CID 118722702
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-(5-methyl-2-nitroimidazol-1-yl)ethyl]-1H-indole-2-carboxamide
CID 510650

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide (CID 162672746) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCc3cc(=O)[nH]cn3)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide?
The InChIKey is ZGHKWCWZOCLGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O4S/c1-12-5-13(2)7-16(6-12)32(30,31)21-17-8-14(23)3-4-18(17)27-20(21)22(29)24-10-15-9-19(28)26-11-25-15/h3-9,11,27H,10H2,1-2H3,(H,24,29)(H,25,26,28).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide has a molecular weight of 470.94 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 162672746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).