4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide

C25H34BrN3O4S — CID 100571358

IUPAC4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34BrN3O4S/c1-4-5-16-27-25(31)20(2)29(19-21-11-9-12-22(26)18-21)24(30)15-10-17-28(3)34(32,33)23-13-7-6-8-14-23/h6-9,11-14,18,20H,4-5,10,15-17,19H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyLXNDMXLOEHPNPR-HXUWFJFHSA-N
MW552.54 g/mol
LogP4.18
Rot. Bonds13

About 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide

4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide (PubChem CID 100571358) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide
PubChem CID100571358
Molecular FormulaC25H34BrN3O4S
Molecular Weight552.54 g/mol
Exact Mass551.15
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H34BrN3O4S/c1-4-5-16-27-25(31)20(2)29(19-21-11-9-12-22(26)18-21)24(30)15-10-17-28(3)34(32,33)23-13-7-6-8-14-23/h6-9,11-14,18,20H,4-5,10,15-17,19H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyLXNDMXLOEHPNPR-HXUWFJFHSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 54.18
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

4-[benzenesulfonyl(methyl)amino]-N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100522086
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565778
4-[benzenesulfonyl(methyl)amino]-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132985710
4-[benzenesulfonyl(methyl)amino]-N-[(4-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 100679202
4-[benzenesulfonyl(methyl)amino]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 133153360
4-[benzenesulfonyl(methyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132673614
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100515477
4-[benzenesulfonyl(methyl)amino]-N-[(2,6-dichlorophenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100515473
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
2-[4-[benzenesulfonyl(methyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-butylbutanamide
CID 132730489
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565982

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide (CID 100571358) is 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
The InChIKey is LXNDMXLOEHPNPR-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-4-5-16-27-25(31)20(2)29(19-21-11-9-12-22(26)18-21)24(30)15-10-17-28(3)34(32,33)23-13-7-6-8-14-23/h6-9,11-14,18,20H,4-5,10,15-17,19H2,1-3H3,(H,27,31)/t20-/m1/s1.
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide?
4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide has a molecular weight of 552.54 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-[(3-bromophenyl)methyl]-N-[(2R)-1-(butylamino)-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 100571358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).