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

C15H18ClN3O2S2 — CID 162005295

IUPAC(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
SMILESC[C@@H]1CNCC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C15H18ClN3O2S2/c1-10-7-17-8-14(10)19-13-3-2-11(6-12(13)16)23(20,21)9-15-18-4-5-22-15/h2-6,10,14,17,19H,7-9H2,1H3/t10-,14?/m1/s1
InChIKeyYSTFHAJAGLCQOR-IAPIXIRKSA-N
MW371.92 g/mol
LogP2.79
Rot. Bonds5

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

(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine (PubChem CID 162005295) has the molecular formula C15H18ClN3O2S2 and a molecular weight of 371.92 g/mol. Its IUPAC name is (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
PubChem CID162005295
Molecular FormulaC15H18ClN3O2S2
Molecular Weight371.92 g/mol
Exact Mass371.05
IUPAC Name(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
SMILESC[C@@H]1CNCC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl
InChIInChI=1S/C15H18ClN3O2S2/c1-10-7-17-8-14(10)19-13-3-2-11(6-12(13)16)23(20,21)9-15-18-4-5-22-15/h2-6,10,14,17,19H,7-9H2,1H3/t10-,14?/m1/s1
InChIKeyYSTFHAJAGLCQOR-IAPIXIRKSA-N
XLogP2.79
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.92
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-1-benzyl-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine
CID 162250420
4-chloro-3-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81201759
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
2-chloro-5-fluoro-N-[(1S,2S)-2-piperidin-1-ylcyclohexyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159193800
trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride
CID 160568547
(3R)-3-hydroxy-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58238319
4-amino-3-chloro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 115329878
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
2-chloro-5-fluoro-N-[(1S)-1-isoquinolin-8-ylethyl]-4-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 159288983
3-chloro-2-(1,3-thiazol-2-ylmethylsulfonyl)aniline
CID 81182195
6-(1,3-thiazol-2-ylmethylsulfonyl)-3,4-dihydro-2H-quinoline-1-carbaldehyde
CID 58182290
3-[2-(2,6-dichlorophenyl)ethylamino]-1-[4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]pyrrolidin-2-one
CID 58215366

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The IUPAC name of (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine (CID 162005295) is (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine.
What is the SMILES notation for (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The canonical SMILES for (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine is C[C@@H]1CNCC1Nc1ccc(S(=O)(=O)Cc2nccs2)cc1Cl.
What is the InChIKey of (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
The InChIKey is YSTFHAJAGLCQOR-IAPIXIRKSA-N. The full InChI is InChI=1S/C15H18ClN3O2S2/c1-10-7-17-8-14(10)19-13-3-2-11(6-12(13)16)23(20,21)9-15-18-4-5-22-15/h2-6,10,14,17,19H,7-9H2,1H3/t10-,14?/m1/s1.
What are the key properties of (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine?
(4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine has a molecular weight of 371.92 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-chloro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-4-methylpyrrolidin-3-amine is sourced from PubChem (CID 162005295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).