N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide

C17H22N4O4S — CID 95714198

IUPACN-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide
SMILESO=C(c1ccn[nH]1)N1CCC[C@@](O)(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22N4O4S/c22-16(15-7-10-18-20-15)21-11-4-8-17(23,9-12-21)13-19-26(24,25)14-5-2-1-3-6-14/h1-3,5-7,10,19,23H,4,8-9,11-13H2,(H,18,20)/t17-/m0/s1
InChIKeyKRFIAAUGLICMBR-KRWDZBQOSA-N
MW378.45 g/mol
LogP0.75
Rot. Bonds5

About N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide

N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide (PubChem CID 95714198) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide
PubChem CID95714198
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide
SMILESO=C(c1ccn[nH]1)N1CCC[C@@](O)(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H22N4O4S/c22-16(15-7-10-18-20-15)21-11-4-8-17(23,9-12-21)13-19-26(24,25)14-5-2-1-3-6-14/h1-3,5-7,10,19,23H,4,8-9,11-13H2,(H,18,20)/t17-/m0/s1
InChIKeyKRFIAAUGLICMBR-KRWDZBQOSA-N
XLogP0.75
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 4-(benzenesulfonamidomethyl)-4-hydroxypiperidine-1-carboxylate
CID 126505715
3-ethyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 55165492
(3-hydroxy-3-methylpyrrolidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 103727095
N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125440803
3-propyl-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 63138175
N-phenyl-9-(1H-pyrazole-5-carbonyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 131691289
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
5-[(1-hydroxycyclopentyl)methylsulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 65105351
3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide
CID 97201837
(3R)-N-ethyl-3-[(2-phenylphenyl)methyl]-1-(1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 92592029

Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide (CID 95714198) is N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide is O=C(c1ccn[nH]1)N1CCC[C@@](O)(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide?
The InChIKey is KRFIAAUGLICMBR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N4O4S/c22-16(15-7-10-18-20-15)21-11-4-8-17(23,9-12-21)13-19-26(24,25)14-5-2-1-3-6-14/h1-3,5-7,10,19,23H,4,8-9,11-13H2,(H,18,20)/t17-/m0/s1.
What are the key properties of N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide?
N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-4-hydroxy-1-(1H-pyrazole-5-carbonyl)azepan-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 95714198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).