[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone

C18H27NO3S — CID 95627905

IUPAC[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
SMILESCC(C)[C@H]1CCCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H27NO3S/c1-14(2)16-8-5-10-19(11-9-16)18(20)17-7-4-6-15(12-17)13-23(3,21)22/h4,6-7,12,14,16H,5,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeyKVDSOGVWWOLDSO-INIZCTEOSA-N
MW337.49 g/mol
LogP3.13
Rot. Bonds4

About [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone

[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone (PubChem CID 95627905) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone.

Molecular Properties

Compound Name[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
PubChem CID95627905
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone
SMILESCC(C)[C@H]1CCCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1
InChIInChI=1S/C18H27NO3S/c1-14(2)16-8-5-10-19(11-9-16)18(20)17-7-4-6-15(12-17)13-23(3,21)22/h4,6-7,12,14,16H,5,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeyKVDSOGVWWOLDSO-INIZCTEOSA-N
XLogP3.13
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 119488374
[3-(methylamino)piperidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone;hydrochloride
CID 119488373
[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 41309553
3-(methylsulfonylmethyl)-N-[3-(piperidine-1-carbonyl)phenyl]benzamide
CID 55862321
2,2-dimethyl-1-[4-[3-(methylsulfonylmethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 134021641
3-(4-propan-2-ylpiperidine-1-carbonyl)benzoic acid
CID 103925973
(4-methoxyphenyl)-[1-[3-(methylsulfonylmethyl)benzoyl]piperidin-4-yl]methanone
CID 25475118
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
[3-(chloromethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835706
[3-(aminomethyl)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 102978293
(4-aminophenyl)-(4-propan-2-ylazepan-1-yl)methanone;hydrochloride
CID 119787850
[2-(4-methylphenyl)pyrrolidin-1-yl]-[3-(methylsulfonylmethyl)phenyl]methanone
CID 75870311

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The IUPAC name of [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone (CID 95627905) is [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone.
What is the SMILES notation for [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The canonical SMILES for [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone is CC(C)[C@H]1CCCN(C(=O)c2cccc(CS(C)(=O)=O)c2)CC1.
What is the InChIKey of [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
The InChIKey is KVDSOGVWWOLDSO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-14(2)16-8-5-10-19(11-9-16)18(20)17-7-4-6-15(12-17)13-23(3,21)22/h4,6-7,12,14,16H,5,8-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone?
[3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone has a molecular weight of 337.49 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfonylmethyl)phenyl]-[(4S)-4-propan-2-ylazepan-1-yl]methanone is sourced from PubChem (CID 95627905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).