(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

C23H28BrCl2N3O4S — CID 100575833

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)21-13-19(25)10-11-20(21)26/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyGGKRRXONDVAXQN-INIZCTEOSA-N
MW593.37 g/mol
LogP4.86
Rot. Bonds11

About (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100575833) has the molecular formula C23H28BrCl2N3O4S and a molecular weight of 593.37 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID100575833
Molecular FormulaC23H28BrCl2N3O4S
Molecular Weight593.37 g/mol
Exact Mass591.04
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)21-13-19(25)10-11-20(21)26/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1
InChIKeyGGKRRXONDVAXQN-INIZCTEOSA-N
XLogP4.86
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100650377
N-butyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132737163
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152322
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132741331
N-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132741312
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748781
2-[(4-bromophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133152276
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100651062
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727953
N-[(4-bromophenyl)methyl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 100652210
2-[(4-chlorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132688697

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 100575833) is (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is GGKRRXONDVAXQN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28BrCl2N3O4S/c1-4-5-12-27-23(31)16(2)28(14-17-6-8-18(24)9-7-17)22(30)15-29(34(3,32)33)21-13-19(25)10-11-20(21)26/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H,27,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 593.37 g/mol, XLogP of 4.86, 11 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-(2,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).