(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide

C19H21BrN2O4S — CID 42092272

IUPAC(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-2-26-18-8-4-3-6-16(18)21-19(23)17-7-5-13-22(17)27(24,25)15-11-9-14(20)10-12-15/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyNHYKXJLQZONVIO-KRWDZBQOSA-N
MW453.36 g/mol
LogP3.64
Rot. Bonds6

About (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide

(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 42092272) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID42092272
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Name(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H21BrN2O4S/c1-2-26-18-8-4-3-6-16(18)21-19(23)17-7-5-13-22(17)27(24,25)15-11-9-14(20)10-12-15/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H,21,23)/t17-/m0/s1
InChIKeyNHYKXJLQZONVIO-KRWDZBQOSA-N
XLogP3.64
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2-ethoxyphenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 8926953
(2R)-1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42090206
1-(4-bromophenyl)sulfonyl-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 42935531
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
(3R)-N-(2-ethoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1075960
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
1-(4-chlorophenyl)sulfonyl-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 84834429
1-(4-chlorophenyl)sulfonyl-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 24624366
(2R)-N-(2-ethylphenyl)-1-(4-fluorophenyl)sulfonylpiperidine-2-carboxamide
CID 92865512
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125
(2R)-1-(4-methoxyphenyl)sulfonyl-N-naphthalen-1-ylpyrrolidine-2-carboxamide
CID 1296474

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide (CID 42092272) is (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide is CCOc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is NHYKXJLQZONVIO-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-2-26-18-8-4-3-6-16(18)21-19(23)17-7-5-13-22(17)27(24,25)15-11-9-14(20)10-12-15/h3-4,6,8-12,17H,2,5,7,13H2,1H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide?
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 453.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42092272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).