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

C20H22BrNO3S — CID 71856972

IUPAC3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(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)
InChIKeyDPTGUULTTCLXHA-UHFFFAOYSA-N
MW436.37 g/mol
LogP4.13
Rot. Bonds7

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

3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide (PubChem CID 71856972) has the molecular formula C20H22BrNO3S and a molecular weight of 436.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
PubChem CID71856972
Molecular FormulaC20H22BrNO3S
Molecular Weight436.37 g/mol
Exact Mass435.05
IUPAC Name3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(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)
InChIKeyDPTGUULTTCLXHA-UHFFFAOYSA-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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Related Compounds

(2R)-3-(4-bromophenyl)sulfonyl-N-[(R)-cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 96537350
3-amino-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide
CID 62671204
2-acetamido-3-(4-bromophenyl)sulfonylpropanoic acid
CID 64583509
3-(4-bromophenyl)sulfonyl-2-methyl-N-[2-(methylamino)propyl]propanamide
CID 120830071
2-(azetidin-3-yl)-N-[cyclopropyl(phenyl)methyl]propanamide
CID 116675630
N-(2-amino-1-cyclopropylethyl)-3-(4-methoxyphenyl)sulfonyl-2-methylpropanamide
CID 119613885
1-[cyclopropyl(phenyl)methyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454185
N-[cyclopropyl(phenyl)methyl]-2-(4-methoxyphenoxy)propanamide
CID 46509264
N-[cyclopropyl(phenyl)methyl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 46516145
1-[cyclopropyl(phenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892838
N-[2-[[cyclopropyl(phenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 61313757
(2S)-N-[(R)-cyclopentyl(phenyl)methyl]-3-methyl-2-phenylbutanamide
CID 7447883

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The IUPAC name of 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide (CID 71856972) is 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide.
What is the SMILES notation for 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The canonical SMILES for 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide is CC(CS(=O)(=O)c1ccc(Br)cc1)C(=O)NC(c1ccccc1)C1CC1.
What is the InChIKey of 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide?
The InChIKey is DPTGUULTTCLXHA-UHFFFAOYSA-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).
What are the key properties of 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide?
3-(4-bromophenyl)sulfonyl-N-[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 3-(4-bromophenyl)sulfonyl-N-[cyclopropyl(phenyl)methyl]-2-methylpropanamide is sourced from PubChem (CID 71856972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).