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

C19H21BrN2O3S — CID 42089776

IUPAC(2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H21BrN2O3S/c1-13-10-14(2)12-16(11-13)21-19(23)18-4-3-9-22(18)26(24,25)17-7-5-15(20)6-8-17/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyLIQMNTMPOCEMEL-SFHVURJKSA-N
MW437.36 g/mol
LogP3.86
Rot. Bonds4

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

(2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide (PubChem CID 42089776) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
PubChem CID42089776
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name(2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)c1
InChIInChI=1S/C19H21BrN2O3S/c1-13-10-14(2)12-16(11-13)21-19(23)18-4-3-9-22(18)26(24,25)17-7-5-15(20)6-8-17/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyLIQMNTMPOCEMEL-SFHVURJKSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide (CID 42089776) is (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Br)cc2)c1.
What is the InChIKey of (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is LIQMNTMPOCEMEL-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-13-10-14(2)12-16(11-13)21-19(23)18-4-3-9-22(18)26(24,25)17-7-5-15(20)6-8-17/h5-8,10-12,18H,3-4,9H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42089776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).