2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

C26H27BrClN3O4S — CID 132634302

IUPAC2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-18-7-11-23(12-8-18)31(36(34,35)24-13-9-22(28)10-14-24)17-25(32)30(19(2)26(33)29-3)16-20-5-4-6-21(27)15-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)
InChIKeyRGIDWVPHTZUEIE-UHFFFAOYSA-N
MW592.94 g/mol
LogP4.77
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide

2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132634302) has the molecular formula C26H27BrClN3O4S and a molecular weight of 592.94 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132634302
Molecular FormulaC26H27BrClN3O4S
Molecular Weight592.94 g/mol
Exact Mass591.06
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H27BrClN3O4S/c1-18-7-11-23(12-8-18)31(36(34,35)24-13-9-22(28)10-14-24)17-25(32)30(19(2)26(33)29-3)16-20-5-4-6-21(27)15-20/h4-15,19H,16-17H2,1-3H3,(H,29,33)
InChIKeyRGIDWVPHTZUEIE-UHFFFAOYSA-N
XLogP4.77
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 100636638
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100641062
(2R)-2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636330
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132628337
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100637371
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145864
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226195
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100636864
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125075467
2-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643431
N-methyl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132681104
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635729

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide (CID 132634302) is 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is RGIDWVPHTZUEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrClN3O4S/c1-18-7-11-23(12-8-18)31(36(34,35)24-13-9-22(28)10-14-24)17-25(32)30(19(2)26(33)29-3)16-20-5-4-6-21(27)15-20/h4-15,19H,16-17H2,1-3H3,(H,29,33).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 592.94 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132634302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).