(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

C20H17BrClN3O3S2 — CID 124526137

IUPAC(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O3S2/c21-14-5-3-13(4-6-14)17-12-29-20(23-17)24-19(26)18-2-1-11-25(18)30(27,28)16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,24,26)/t18-/m1/s1
InChIKeySYPLKTDPMDJMPX-GOSISDBHSA-N
MW526.87 g/mol
LogP5.02
Rot. Bonds5

About (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide

(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 124526137) has the molecular formula C20H17BrClN3O3S2 and a molecular weight of 526.87 g/mol. Its IUPAC name is (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID124526137
Molecular FormulaC20H17BrClN3O3S2
Molecular Weight526.87 g/mol
Exact Mass524.96
IUPAC Name(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H17BrClN3O3S2/c21-14-5-3-13(4-6-14)17-12-29-20(23-17)24-19(26)18-2-1-11-25(18)30(27,28)16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,24,26)/t18-/m1/s1
InChIKeySYPLKTDPMDJMPX-GOSISDBHSA-N
XLogP5.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827761
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 17436246
1-(4-chlorophenyl)sulfonyl-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827760
(2R)-1-(benzenesulfonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 2318282
1-(4-methylphenyl)sulfonyl-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16827331
N-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924085
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16862805
1-(5-chlorothiophen-2-yl)sulfonyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
CID 16830878
1-(4-chlorophenyl)sulfonyl-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 16827220
(2R)-1-[4-(aminomethyl)phenyl]sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 166554689
(2R)-1-(4-cyanophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperidine-2-carboxamide
CID 53488280
N-[4-(2,5-dichlorothiophen-3-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827505

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 124526137) is (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccc(Br)cc2)cs1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SYPLKTDPMDJMPX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17BrClN3O3S2/c21-14-5-3-13(4-6-14)17-12-29-20(23-17)24-19(26)18-2-1-11-25(18)30(27,28)16-9-7-15(22)8-10-16/h3-10,12,18H,1-2,11H2,(H,23,24,26)/t18-/m1/s1.
What are the key properties of (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 526.87 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 124526137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).