4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide

C20H19ClN4O3S — CID 142750262

IUPAC4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc4[nH]ccc4c3)cc2)n1C
InChIInChI=1S/C20H19ClN4O3S/c1-13-19(21)20(26)25(24(13)2)16-4-6-17(7-5-16)29(27,28)23-12-14-3-8-18-15(11-14)9-10-22-18/h3-11,22-23H,12H2,1-2H3
InChIKeyXRSXNLNZHSOFQF-UHFFFAOYSA-N
MW430.92 g/mol
LogP3.10
Rot. Bonds5

About 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide

4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide (PubChem CID 142750262) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide
PubChem CID142750262
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide
SMILESCc1c(Cl)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc4[nH]ccc4c3)cc2)n1C
InChIInChI=1S/C20H19ClN4O3S/c1-13-19(21)20(26)25(24(13)2)16-4-6-17(7-5-16)29(27,28)23-12-14-3-8-18-15(11-14)9-10-22-18/h3-11,22-23H,12H2,1-2H3
InChIKeyXRSXNLNZHSOFQF-UHFFFAOYSA-N
XLogP3.10
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-bromophenyl)methyl]-4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)benzenesulfonamide
CID 142750302
N-(1H-indol-5-ylmethyl)pyridine-3-sulfonamide
CID 169029432
4-(2,3-dimethyl-5-oxo-4-propan-2-ylpyrazol-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 142750349
3-chloro-N-(1H-indol-6-ylmethyl)benzenesulfonamide
CID 169029479
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110427929
4-ethyl-N-[(2-methyl-1H-indol-5-yl)methyl]benzenesulfonamide
CID 110427789
3-chloro-N-[(3-chloro-4-methylphenyl)methyl]-4-methylbenzenesulfonamide
CID 3673362
2-chloro-N-(1H-indol-5-ylmethyl)-5-methylaniline
CID 107630712
4-(4-bromo-2,3-dimethyl-5-oxopyrazol-1-yl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 142750224
N-[(1,2-dimethylindol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 110427909
N-[(3,4-dichlorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 897393
N-[(2-methyl-1H-indol-5-yl)methyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110427842

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide (CID 142750262) is 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide is Cc1c(Cl)c(=O)n(-c2ccc(S(=O)(=O)NCc3ccc4[nH]ccc4c3)cc2)n1C.
What is the InChIKey of 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide?
The InChIKey is XRSXNLNZHSOFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-13-19(21)20(26)25(24(13)2)16-4-6-17(7-5-16)29(27,28)23-12-14-3-8-18-15(11-14)9-10-22-18/h3-11,22-23H,12H2,1-2H3.
What are the key properties of 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide?
4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide has a molecular weight of 430.92 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2,3-dimethyl-5-oxopyrazol-1-yl)-N-(1H-indol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 142750262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).