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

C28H31BrClN3O4S — CID 132639354

IUPAC2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-4-16-31-28(35)21(3)32(18-22-9-7-10-23(29)17-22)27(34)19-33(26-11-6-5-8-20(26)2)38(36,37)25-14-12-24(30)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyDULDIXXJTQPIBJ-UHFFFAOYSA-N
MW621.00 g/mol
LogP5.55
Rot. Bonds11

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

2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide (PubChem CID 132639354) has the molecular formula C28H31BrClN3O4S and a molecular weight of 621.00 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide
PubChem CID132639354
Molecular FormulaC28H31BrClN3O4S
Molecular Weight621.00 g/mol
Exact Mass619.09
IUPAC Name2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C28H31BrClN3O4S/c1-4-16-31-28(35)21(3)32(18-22-9-7-10-23(29)17-22)27(34)19-33(26-11-6-5-8-20(26)2)38(36,37)25-14-12-24(30)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35)
InChIKeyDULDIXXJTQPIBJ-UHFFFAOYSA-N
XLogP5.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-butylpropanamide
CID 100569576
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125100847
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100566379
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280
2-[(3-bromophenyl)methyl-[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132644056
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125084958
2-[[2-[N-(benzenesulfonyl)-3,5-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132642344
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194500
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125067600
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151811
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100566894

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide (CID 132639354) is 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide?
The InChIKey is DULDIXXJTQPIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrClN3O4S/c1-4-16-31-28(35)21(3)32(18-22-9-7-10-23(29)17-22)27(34)19-33(26-11-6-5-8-20(26)2)38(36,37)25-14-12-24(30)13-15-25/h5-15,17,21H,4,16,18-19H2,1-3H3,(H,31,35).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide?
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-propylpropanamide has a molecular weight of 621.00 g/mol, XLogP of 5.55, 11 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-2-methylanilino)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132639354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).