(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide

C20H23BrN2O3S — CID 91970942

IUPAC(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2C)c1
InChIInChI=1S/C20H23BrN2O3S/c1-13-9-14(2)11-17(10-13)22-20(24)18-5-4-8-23(18)27(25,26)19-7-6-16(21)12-15(19)3/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySGLZTIIDKHPCTL-SFHVURJKSA-N
MW451.39 g/mol
LogP4.17
Rot. Bonds4

About (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide

(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide (PubChem CID 91970942) has the molecular formula C20H23BrN2O3S and a molecular weight of 451.39 g/mol. Its IUPAC name is (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
PubChem CID91970942
Molecular FormulaC20H23BrN2O3S
Molecular Weight451.39 g/mol
Exact Mass450.06
IUPAC Name(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2C)c1
InChIInChI=1S/C20H23BrN2O3S/c1-13-9-14(2)11-17(10-13)22-20(24)18-5-4-8-23(18)27(25,26)19-7-6-16(21)12-15(19)3/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,24)/t18-/m0/s1
InChIKeySGLZTIIDKHPCTL-SFHVURJKSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
(2S)-N-(3,5-dimethylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 40853891
(2S)-N-(4-bromo-2-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 41023465
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[(E)-2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768742
(2S)-1-(4-bromo-2-ethylphenyl)sulfonyl-N-[4-[2-[4-[[(2S)-1-(4-bromo-2-ethylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 91106777
N-(4-acetamidophenyl)-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18154365
1-(4-chloro-2-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305063
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 139191952
methyl 4-[2-[(3,5-dimethylphenyl)carbamoyl]pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 53052068
1-(2-chloro-4-methylphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 47305164

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide (CID 91970942) is (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2C)c1.
What is the InChIKey of (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is SGLZTIIDKHPCTL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23BrN2O3S/c1-13-9-14(2)11-17(10-13)22-20(24)18-5-4-8-23(18)27(25,26)19-7-6-16(21)12-15(19)3/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 451.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).