N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

C17H24N4O4S2 — CID 2683816

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N4O4S2/c1-13-17(14(2)19-18-13)26(22,23)20-15-7-9-16(10-8-15)27(24,25)21-11-5-3-4-6-12-21/h7-10,20H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyVGDHRHYSMGDGDO-UHFFFAOYSA-N
MW412.54 g/mol
LogP2.39
Rot. Bonds5

About N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (PubChem CID 2683816) has the molecular formula C17H24N4O4S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
PubChem CID2683816
Molecular FormulaC17H24N4O4S2
Molecular Weight412.54 g/mol
Exact Mass412.12
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C17H24N4O4S2/c1-13-17(14(2)19-18-13)26(22,23)20-15-7-9-16(10-8-15)27(24,25)21-11-5-3-4-6-12-21/h7-10,20H,3-6,11-12H2,1-2H3,(H,18,19)
InChIKeyVGDHRHYSMGDGDO-UHFFFAOYSA-N
XLogP2.39
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrazole
CID 4736860
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 134034160
N-(4-hydroxyphenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28785562
N-(3,4-dichlorophenyl)-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 26952341
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-tert-butylbenzenesulfonamide
CID 19684568
3,5-dimethyl-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]-1H-pyrazole-4-sulfonamide
CID 122295787
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
4-bromo-N-(4-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 1274641
N-[5-(azepan-1-yl)-2-pyridinyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113031132
3,5-dimethyl-N-[4-(3-methylpiperidin-1-yl)phenyl]-1H-pyrazole-4-sulfonamide
CID 112985603
N-[4-(aminomethyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 28754462
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-propan-2-ylbenzenesulfonamide
CID 19684566

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide (CID 2683816) is N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
The InChIKey is VGDHRHYSMGDGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S2/c1-13-17(14(2)19-18-13)26(22,23)20-15-7-9-16(10-8-15)27(24,25)21-11-5-3-4-6-12-21/h7-10,20H,3-6,11-12H2,1-2H3,(H,18,19).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide has a molecular weight of 412.54 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide is sourced from PubChem (CID 2683816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).