(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C33H40BrN3O4S — CID 125081709

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c2cccc(C)c2C)cc1
InChIInChI=1S/C33H40BrN3O4S/c1-23-16-18-30(19-17-23)42(40,41)37(31-15-8-10-24(2)25(31)3)22-32(38)36(21-27-11-9-12-28(34)20-27)26(4)33(39)35-29-13-6-5-7-14-29/h8-12,15-20,26,29H,5-7,13-14,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1
InChIKeyOHHKFQBGKVETIC-AREMUKBSSA-N
MW654.67 g/mol
LogP6.44
Rot. Bonds10

About (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 125081709) has the molecular formula C33H40BrN3O4S and a molecular weight of 654.67 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID125081709
Molecular FormulaC33H40BrN3O4S
Molecular Weight654.67 g/mol
Exact Mass653.19
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c2cccc(C)c2C)cc1
InChIInChI=1S/C33H40BrN3O4S/c1-23-16-18-30(19-17-23)42(40,41)37(31-15-8-10-24(2)25(31)3)22-32(38)36(21-27-11-9-12-28(34)20-27)26(4)33(39)35-29-13-6-5-7-14-29/h8-12,15-20,26,29H,5-7,13-14,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1
InChIKeyOHHKFQBGKVETIC-AREMUKBSSA-N
XLogP6.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.67
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561329
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125096752
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072243
2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175030
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125061854
N-cyclopentyl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132634056
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631093
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125101992
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125091387
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198863

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 125081709) is (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCCC2)c2cccc(C)c2C)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is OHHKFQBGKVETIC-AREMUKBSSA-N. The full InChI is InChI=1S/C33H40BrN3O4S/c1-23-16-18-30(19-17-23)42(40,41)37(31-15-8-10-24(2)25(31)3)22-32(38)36(21-27-11-9-12-28(34)20-27)26(4)33(39)35-29-13-6-5-7-14-29/h8-12,15-20,26,29H,5-7,13-14,21-22H2,1-4H3,(H,35,39)/t26-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 654.67 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125081709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).