[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

C24H27N3O3S2 — CID 55329362

IUPAC[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O3S2/c28-24(27-16-8-12-21(27)23-25-20-11-3-4-13-22(20)31-23)18-9-7-10-19(17-18)32(29,30)26-14-5-1-2-6-15-26/h3-4,7,9-11,13,17,21H,1-2,5-6,8,12,14-16H2
InChIKeyDTZKWDWUJOOMPQ-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.84
Rot. Bonds4

About [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone

[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 55329362) has the molecular formula C24H27N3O3S2 and a molecular weight of 469.63 g/mol. Its IUPAC name is [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID55329362
Molecular FormulaC24H27N3O3S2
Molecular Weight469.63 g/mol
Exact Mass469.15
IUPAC Name[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESO=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCCC1c1nc2ccccc2s1
InChIInChI=1S/C24H27N3O3S2/c28-24(27-16-8-12-21(27)23-25-20-11-3-4-13-22(20)31-23)18-9-7-10-19(17-18)32(29,30)26-14-5-1-2-6-15-26/h3-4,7,9-11,13,17,21H,1-2,5-6,8,12,14-16H2
InChIKeyDTZKWDWUJOOMPQ-UHFFFAOYSA-N
XLogP4.84
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 41409836
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41312600
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
N-[3-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40954193
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanone
CID 26729521
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 17391735
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 41250965
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
2-[1-(3-piperidin-1-ylsulfonylphenyl)sulfonylpiperidin-4-yl]-1,3-benzothiazole
CID 1436870
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)methanone
CID 25439702
N-[4-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]benzenesulfonamide
CID 40973540
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 41105386

Frequently Asked Questions

What is the IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone (CID 55329362) is [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1CCCC1c1nc2ccccc2s1.
What is the InChIKey of [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is DTZKWDWUJOOMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S2/c28-24(27-16-8-12-21(27)23-25-20-11-3-4-13-22(20)31-23)18-9-7-10-19(17-18)32(29,30)26-14-5-1-2-6-15-26/h3-4,7,9-11,13,17,21H,1-2,5-6,8,12,14-16H2.
What are the key properties of [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone?
[3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 469.63 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(azepan-1-ylsulfonyl)phenyl]-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 55329362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).