(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one

C22H24ClN3O4S2 — CID 41471035

IUPAC(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)C1=O
InChIInChI=1S/C22H24ClN3O4S2/c23-17-8-6-16(7-9-17)21(27)26-14-2-1-5-19(22(26)28)31-20-11-10-18(15-24-20)32(29,30)25-12-3-4-13-25/h6-11,15,19H,1-5,12-14H2/t19-/m0/s1
InChIKeyASDNYZKOCAGKTO-IBGZPJMESA-N
MW494.04 g/mol
LogP3.83
Rot. Bonds5

About (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one

(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one (PubChem CID 41471035) has the molecular formula C22H24ClN3O4S2 and a molecular weight of 494.04 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
PubChem CID41471035
Molecular FormulaC22H24ClN3O4S2
Molecular Weight494.04 g/mol
Exact Mass493.09
IUPAC Name(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one
SMILESO=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)C1=O
InChIInChI=1S/C22H24ClN3O4S2/c23-17-8-6-16(7-9-17)21(27)26-14-2-1-5-19(22(26)28)31-20-11-10-18(15-24-20)32(29,30)25-12-3-4-13-25/h6-11,15,19H,1-5,12-14H2/t19-/m0/s1
InChIKeyASDNYZKOCAGKTO-IBGZPJMESA-N
XLogP3.83
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one with MolForge

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Related Compounds

(2R)-1-(4-chlorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propan-1-one
CID 38976733
(3R)-1-(4-chlorobenzoyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)azepan-2-one
CID 9267815
(3R)-1-(4-chlorobenzoyl)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 32892267
N-(4-chlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117204
3-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-(4-chlorobenzoyl)azepan-2-one
CID 24599748
2-[2-(4-chlorophenyl)sulfanylethylsulfanyl]-5-pyrrolidin-1-ylsulfonylpyridine
CID 7603003
2-[(4-chlorophenyl)methylsulfanyl]-5-piperidin-1-ylsulfonylpyridine
CID 7759312
3-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorobenzoyl)azepan-2-one
CID 16598149
(3R)-1-(4-chlorobenzoyl)-3-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one
CID 41217398
(3R)-1-(4-chlorobenzoyl)-3-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]azepan-2-one
CID 40818789
(3R)-1-(4-chlorobenzoyl)-3-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]azepan-2-one
CID 41170621
3-(2,5-difluorophenyl)sulfanyl-1-(4-fluorobenzoyl)azepan-2-one
CID 71901949

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one (CID 41471035) is (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one is O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Sc2ccc(S(=O)(=O)N3CCCC3)cn2)C1=O.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one?
The InChIKey is ASDNYZKOCAGKTO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24ClN3O4S2/c23-17-8-6-16(7-9-17)21(27)26-14-2-1-5-19(22(26)28)31-20-11-10-18(15-24-20)32(29,30)25-12-3-4-13-25/h6-11,15,19H,1-5,12-14H2/t19-/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one?
(3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one has a molecular weight of 494.04 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-3-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]azepan-2-one is sourced from PubChem (CID 41471035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).