(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide

C20H22BrNO3S — CID 96537350

IUPAC(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)C1CC1
InChIInChI=1S/C20H22BrNO3S/c1-14(13-26(24,25)18-11-9-17(21)10-12-18)20(23)22-19(16-7-8-16)15-5-3-2-4-6-15/h2-6,9-12,14,16,19H,7-8,13H2,1H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyDPTGUULTTCLXHA-LIRRHRJNSA-N
MW436.37 g/mol
LogP4.13
Rot. Bonds7

About (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide

(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide (PubChem CID 96537350) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide
PubChem CID96537350
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide
SMILESC[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)C1CC1
InChIInChI=1S/C20H22BrNO3S/c1-14(13-26(24,25)18-11-9-17(21)10-12-18)20(23)22-19(16-7-8-16)15-5-3-2-4-6-15/h2-6,9-12,14,16,19H,7-8,13H2,1H3,(H,22,23)/t14-,19-/m0/s1
InChIKeyDPTGUULTTCLXHA-LIRRHRJNSA-N
XLogP4.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The IUPAC name of (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide (CID 96537350) is (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The canonical SMILES for (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide is C[C@@H](CS(=O)(=O)c1ccc(Br)cc1)C(=O)N[C@@H](c1ccccc1)C1CC1.
What is the InChIKey of (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The InChIKey is DPTGUULTTCLXHA-LIRRHRJNSA-N. The full InChI is InChI=1S/C20H22BrNO3S/c1-14(13-26(24,25)18-11-9-17(21)10-12-18)20(23)22-19(16-7-8-16)15-5-3-2-4-6-15/h2-6,9-12,14,16,19H,7-8,13H2,1H3,(H,22,23)/t14-,19-/m0/s1.
What are the key properties of (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide?
(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide has a molecular weight of 436.37 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 96537350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).