(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

C27H29BrClN3O4S — CID 100637371

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29BrClN3O4S/c1-18-8-12-24(13-9-18)37(35,36)32(23-11-10-19(2)25(29)15-23)17-26(33)31(20(3)27(34)30-4)16-21-6-5-7-22(28)14-21/h5-15,20H,16-17H2,1-4H3,(H,30,34)/t20-/m0/s1
InChIKeyVYUQZYKBUKIERW-FQEVSTJZSA-N
MW606.97 g/mol
LogP5.08
Rot. Bonds9

About (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100637371) has the molecular formula C27H29BrClN3O4S and a molecular weight of 606.97 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100637371
Molecular FormulaC27H29BrClN3O4S
Molecular Weight606.97 g/mol
Exact Mass605.08
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H29BrClN3O4S/c1-18-8-12-24(13-9-18)37(35,36)32(23-11-10-19(2)25(29)15-23)17-26(33)31(20(3)27(34)30-4)16-21-6-5-7-22(28)14-21/h5-15,20H,16-17H2,1-4H3,(H,30,34)/t20-/m0/s1
InChIKeyVYUQZYKBUKIERW-FQEVSTJZSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.97
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132634302
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 100636638
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132628337
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636330
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100641062
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
2-[(3-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132636828
(2R)-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100570373
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132634311
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100610879
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647909
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643431

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100637371) is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is VYUQZYKBUKIERW-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H29BrClN3O4S/c1-18-8-12-24(13-9-18)37(35,36)32(23-11-10-19(2)25(29)15-23)17-26(33)31(20(3)27(34)30-4)16-21-6-5-7-22(28)14-21/h5-15,20H,16-17H2,1-4H3,(H,30,34)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 606.97 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100637371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).