(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C22H20BrClN2O3S — CID 126010101

IUPAC(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Cl)c(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrClN2O3S/c1-15-7-10-18(11-8-15)30(28,29)26-21(16-5-3-2-4-6-16)14-22(27)25-17-9-12-20(24)19(23)13-17/h2-13,21,26H,14H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeySIKOKCIVICAHKJ-NRFANRHFSA-N
MW507.84 g/mol
LogP5.46
Rot. Bonds7

About (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126010101) has the molecular formula C22H20BrClN2O3S and a molecular weight of 507.84 g/mol. Its IUPAC name is (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
PubChem CID126010101
Molecular FormulaC22H20BrClN2O3S
Molecular Weight507.84 g/mol
Exact Mass506.01
IUPAC Name(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Cl)c(Br)c2)c2ccccc2)cc1
InChIInChI=1S/C22H20BrClN2O3S/c1-15-7-10-18(11-8-15)30(28,29)26-21(16-5-3-2-4-6-16)14-22(27)25-17-9-12-20(24)19(23)13-17/h2-13,21,26H,14H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeySIKOKCIVICAHKJ-NRFANRHFSA-N
XLogP5.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.84
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-chlorophenyl)sulfonylamino]-N-(3-methylphenyl)-3-phenylpropanamide
CID 50740235
(3R)-N-(4-methyl-2-oxochromen-7-yl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126341390
3-[(4-bromophenyl)sulfonylamino]-N-(4-hydroxyphenyl)-3-phenylpropanamide
CID 50740454
(3S)-N-[4-(1-bicyclo[2.2.2]octanyl)phenyl]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126344002
(3R)-N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 126007459
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
(3S)-N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 135905622
3-[(4-bromophenyl)sulfonylamino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 50740445
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
S-(4-chlorophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanethioate
CID 16731789
N-(3,4-dichlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3335018
(3R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 137127559

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The IUPAC name of (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126010101) is (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The canonical SMILES for (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Nc2ccc(Cl)c(Br)c2)c2ccccc2)cc1.
What is the InChIKey of (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
The InChIKey is SIKOKCIVICAHKJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20BrClN2O3S/c1-15-7-10-18(11-8-15)30(28,29)26-21(16-5-3-2-4-6-16)14-22(27)25-17-9-12-20(24)19(23)13-17/h2-13,21,26H,14H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?
(3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 507.84 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(3-bromo-4-chlorophenyl)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126010101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).