(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one

C20H28ClN3O4S — CID 129435847

IUPAC(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCCN([C@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl
InChIInChI=1S/C20H28ClN3O4S/c1-28-19-6-5-16(13-17(19)21)29(26,27)24-9-2-8-22(11-12-24)18-7-10-23(20(18)25)14-15-3-4-15/h5-6,13,15,18H,2-4,7-12,14H2,1H3/t18-/m0/s1
InChIKeyJJKQWTSQQTVDRT-SFHVURJKSA-N
MW441.98 g/mol
LogP2.06
Rot. Bonds6

About (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one

(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one (PubChem CID 129435847) has the molecular formula C20H28ClN3O4S and a molecular weight of 441.98 g/mol. Its IUPAC name is (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
PubChem CID129435847
Molecular FormulaC20H28ClN3O4S
Molecular Weight441.98 g/mol
Exact Mass441.15
IUPAC Name(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCCN([C@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl
InChIInChI=1S/C20H28ClN3O4S/c1-28-19-6-5-16(13-17(19)21)29(26,27)24-9-2-8-22(11-12-24)18-7-10-23(20(18)25)14-15-3-4-15/h5-6,13,15,18H,2-4,7-12,14H2,1H3/t18-/m0/s1
InChIKeyJJKQWTSQQTVDRT-SFHVURJKSA-N
XLogP2.06
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methoxyphenyl)sulfonyl-4-(oxolan-3-yl)-1,4-diazepane
CID 134161100
[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797098
2-(3-chloro-4-methoxyphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867911
4-benzyl-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidine
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1-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665618
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
4-[4-(3-chloro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 75443816
4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721471
3-chloro-4-methoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248763
[(3R)-1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 126395426
1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054861
(3S)-1-(3-chloro-4-methoxyphenyl)sulfonyl-N-ethylpiperidine-3-carboxamide
CID 41302656

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one (CID 129435847) is (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one is COc1ccc(S(=O)(=O)N2CCCN([C@H]3CCN(CC4CC4)C3=O)CC2)cc1Cl.
What is the InChIKey of (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
The InChIKey is JJKQWTSQQTVDRT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28ClN3O4S/c1-28-19-6-5-16(13-17(19)21)29(26,27)24-9-2-8-22(11-12-24)18-7-10-23(20(18)25)14-15-3-4-15/h5-6,13,15,18H,2-4,7-12,14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one?
(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one has a molecular weight of 441.98 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 129435847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).