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

C26H28BrN3O4S — CID 100636330

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4S/c1-19-12-14-24(15-13-19)35(33,34)30(23-10-5-4-6-11-23)18-25(31)29(20(2)26(32)28-3)17-21-8-7-9-22(27)16-21/h4-16,20H,17-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyIHFCGCJVMSAPKN-HXUWFJFHSA-N
MW558.50 g/mol
LogP4.12
Rot. Bonds9

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100636330) has the molecular formula C26H28BrN3O4S and a molecular weight of 558.50 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100636330
Molecular FormulaC26H28BrN3O4S
Molecular Weight558.50 g/mol
Exact Mass557.10
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H28BrN3O4S/c1-19-12-14-24(15-13-19)35(33,34)30(23-10-5-4-6-11-23)18-25(31)29(20(2)26(32)28-3)17-21-8-7-9-22(27)16-21/h4-16,20H,17-18H2,1-3H3,(H,28,32)/t20-/m1/s1
InChIKeyIHFCGCJVMSAPKN-HXUWFJFHSA-N
XLogP4.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132628337
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194541
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643431
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 100636638
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 132634302
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132689594
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125110354
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125110353
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100647909
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125075467
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637371

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide (CID 100636330) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is IHFCGCJVMSAPKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28BrN3O4S/c1-19-12-14-24(15-13-19)35(33,34)30(23-10-5-4-6-11-23)18-25(31)29(20(2)26(32)28-3)17-21-8-7-9-22(27)16-21/h4-16,20H,17-18H2,1-3H3,(H,28,32)/t20-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 558.50 g/mol, XLogP of 4.12, 9 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-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100636330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).