(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine

C22H24ClN3O2S2 — CID 162250420

IUPAC(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
SMILESC[C@H]1CN(Cc2ccccc2)CC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C22H24ClN3O2S2/c1-16-12-26(13-17-5-3-2-4-6-17)14-21(16)25-20-8-7-18(11-19(20)23)30(27,28)15-22-24-9-10-29-22/h2-11,16,21,25H,12-15H2,1H3/t16-,21?/m0/s1
InChIKeyZXXINQHLJKMPIK-BJQOMGFOSA-N
MW462.04 g/mol
LogP4.70
Rot. Bonds7

About (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine

(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine (PubChem CID 162250420) has the molecular formula C22H24ClN3O2S2 and a molecular weight of 462.04 g/mol. Its IUPAC name is (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
PubChem CID162250420
Molecular FormulaC22H24ClN3O2S2
Molecular Weight462.04 g/mol
Exact Mass461.10
IUPAC Name(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
SMILESC[C@H]1CN(Cc2ccccc2)CC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C22H24ClN3O2S2/c1-16-12-26(13-17-5-3-2-4-6-17)14-21(16)25-20-8-7-18(11-19(20)23)30(27,28)15-22-24-9-10-29-22/h2-11,16,21,25H,12-15H2,1H3/t16-,21?/m0/s1
InChIKeyZXXINQHLJKMPIK-BJQOMGFOSA-N
XLogP4.70
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.04
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 162005295
1-benzyl-N-[4-(difluoromethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 133473353
2-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-1,3-thiazole-5-sulfonamide
CID 133473240
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99855312
1-[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-methylsulfonylphenyl]ethanone
CID 133473314
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
N-(1-benzyl-4-methylpyrrolidin-3-yl)-4,5-dimethylpyrimidin-2-amine
CID 133473298
N-(1-benzyl-4-methylpyrrolidin-3-yl)-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 133473212
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
N-(1-benzyl-4-methylpyrrolidin-3-yl)-5-bromo-2-chloropyrimidin-4-amine
CID 130908937
(3R)-1-benzyl-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylsulfonyl)phenyl]pyrrolidin-3-amine
CID 175093120
trans-(1S,2S)-1-N-[2-chloro-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-(2-fluoroethyl)-2-N-methylcyclohexane-1,2-diamine
CID 157073556

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine (CID 162250420) is (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine is C[C@H]1CN(Cc2ccccc2)CC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl.
What is the InChIKey of (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The InChIKey is ZXXINQHLJKMPIK-BJQOMGFOSA-N. The full InChI is InChI=1S/C22H24ClN3O2S2/c1-16-12-26(13-17-5-3-2-4-6-17)14-21(16)25-20-8-7-18(11-19(20)23)30(27,28)15-22-24-9-10-29-22/h2-11,16,21,25H,12-15H2,1H3/t16-,21?/m0/s1.
What are the key properties of (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine has a molecular weight of 462.04 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 162250420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).