3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide

C18H27N3O4S — CID 97201837

IUPAC3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC[C@]2(O)CCNC2)c1)N1CCCCCC1
InChIInChI=1S/C18H27N3O4S/c22-17(21-10-3-1-2-4-11-21)15-6-5-7-16(12-15)26(24,25)20-14-18(23)8-9-19-13-18/h5-7,12,19-20,23H,1-4,8-11,13-14H2/t18-/m0/s1
InChIKeyYHMMPIUBUDTELJ-SFHVURJKSA-N
MW381.50 g/mol
LogP0.71
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide

3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide (PubChem CID 97201837) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide
PubChem CID97201837
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NC[C@]2(O)CCNC2)c1)N1CCCCCC1
InChIInChI=1S/C18H27N3O4S/c22-17(21-10-3-1-2-4-11-21)15-6-5-7-16(12-15)26(24,25)20-14-18(23)8-9-19-13-18/h5-7,12,19-20,23H,1-4,8-11,13-14H2/t18-/m0/s1
InChIKeyYHMMPIUBUDTELJ-SFHVURJKSA-N
XLogP0.71
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65109388
N-(2-ethoxyethyl)-3-[(3-hydroxypyrrolidin-3-yl)methylsulfamoyl]benzamide;hydrochloride
CID 154900357
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
3-chloro-N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125443896
3-(azepane-1-carbonyl)-N-butylbenzenesulfonamide
CID 17226694
N-[[(3S)-3-hydroxypiperidin-3-yl]methyl]benzenesulfonamide
CID 125440803
N-butyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17226649
N-[(3-hydroxypiperidin-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 122572400
N-[(2-methylphenyl)methyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063280
N-(3-phenylpropyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063301
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43002594
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide (CID 97201837) is 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NC[C@]2(O)CCNC2)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide?
The InChIKey is YHMMPIUBUDTELJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O4S/c22-17(21-10-3-1-2-4-11-21)15-6-5-7-16(12-15)26(24,25)20-14-18(23)8-9-19-13-18/h5-7,12,19-20,23H,1-4,8-11,13-14H2/t18-/m0/s1.
What are the key properties of 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide?
3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide has a molecular weight of 381.50 g/mol, XLogP of 0.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97201837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).