(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C23H27BrN4O6S2 — CID 139191952

IUPAC(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O6S2/c1-35(31,32)27-14-4-7-19(27)23(30)26-18-6-2-3-9-21(18)36(33,34)28-15-5-8-20(28)22(29)25-17-12-10-16(24)11-13-17/h2-3,6,9-13,19-20H,4-5,7-8,14-15H2,1H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyHXPLEADGXHOFQF-PMACEKPBSA-N
MW599.53 g/mol
LogP2.60
Rot. Bonds7

About (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide

(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 139191952) has the molecular formula C23H27BrN4O6S2 and a molecular weight of 599.53 g/mol. Its IUPAC name is (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID139191952
Molecular FormulaC23H27BrN4O6S2
Molecular Weight599.53 g/mol
Exact Mass598.06
IUPAC Name(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C23H27BrN4O6S2/c1-35(31,32)27-14-4-7-19(27)23(30)26-18-6-2-3-9-21(18)36(33,34)28-15-5-8-20(28)22(29)25-17-12-10-16(24)11-13-17/h2-3,6,9-13,19-20H,4-5,7-8,14-15H2,1H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1
InChIKeyHXPLEADGXHOFQF-PMACEKPBSA-N
XLogP2.60
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 45153692
1-(4-bromophenyl)sulfonyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24617132
1-methylsulfonyl-N-(4-phenoxyphenyl)pyrrolidine-2-carboxamide
CID 17412915
1-(4-bromophenyl)sulfonyl-N-phenylpiperidine-2-carboxamide
CID 24604772
(2R)-1-(2-fluorophenyl)sulfonyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 2119678
(2R)-N-(4-acetylphenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 27444312
(2S)-1-(4-bromophenyl)sulfonyl-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
CID 1487032
N-[4-(2-hydroxyethyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 61221418
(2S)-1-(4-bromo-2-methylphenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 91970942
N-[4-(methylcarbamoyl)phenyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 18093594
(2S)-1-(4-bromophenyl)sulfonyl-N-(2-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 42092272
1-(4-bromophenyl)sulfonyl-N-(3,5-dimethylphenyl)pyrrolidine-2-carboxamide
CID 24617125

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 139191952) is (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is HXPLEADGXHOFQF-PMACEKPBSA-N. The full InChI is InChI=1S/C23H27BrN4O6S2/c1-35(31,32)27-14-4-7-19(27)23(30)26-18-6-2-3-9-21(18)36(33,34)28-15-5-8-20(28)22(29)25-17-12-10-16(24)11-13-17/h2-3,6,9-13,19-20H,4-5,7-8,14-15H2,1H3,(H,25,29)(H,26,30)/t19-,20-/m0/s1.
What are the key properties of (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
(2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 599.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(2S)-2-[(4-bromophenyl)carbamoyl]pyrrolidin-1-yl]sulfonylphenyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139191952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).