(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H32BrN3O4S — CID 100732915

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H32BrN3O4S/c1-17(2)14-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-6-18(3)7-13-22/h6-13,17,19H,14-16H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyBWYQTOHQWVQTOH-IBGZPJMESA-N
MW538.51 g/mol
LogP3.71
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100732915) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100732915
Molecular FormulaC24H32BrN3O4S
Molecular Weight538.51 g/mol
Exact Mass537.13
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C24H32BrN3O4S/c1-17(2)14-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-6-18(3)7-13-22/h6-13,17,19H,14-16H2,1-5H3,(H,26,30)/t19-/m0/s1
InChIKeyBWYQTOHQWVQTOH-IBGZPJMESA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100733718
2-[(4-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211637
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125052946
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068055
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100733093
2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132723259
(2R)-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081452
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443
2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211687
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125088790
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100732915) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is BWYQTOHQWVQTOH-IBGZPJMESA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-17(2)14-26-24(30)19(4)27(15-20-8-10-21(25)11-9-20)23(29)16-28(33(5,31)32)22-12-6-18(3)7-13-22/h6-13,17,19H,14-16H2,1-5H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 538.51 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100732915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).