(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

C29H34BrN3O4S — CID 100573006

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-5-19-31-29(35)23(3)32(20-24-15-17-25(30)18-16-24)28(34)21-33(27-14-10-9-11-22(27)2)38(36,37)26-12-7-6-8-13-26/h6-18,23H,4-5,19-21H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyHCTBBPMZVNPJEL-QHCPKHFHSA-N
MW600.58 g/mol
LogP5.29
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 100573006) has the molecular formula C29H34BrN3O4S and a molecular weight of 600.58 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID100573006
Molecular FormulaC29H34BrN3O4S
Molecular Weight600.58 g/mol
Exact Mass599.15
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34BrN3O4S/c1-4-5-19-31-29(35)23(3)32(20-24-15-17-25(30)18-16-24)28(34)21-33(27-14-10-9-11-22(27)2)38(36,37)26-12-7-6-8-13-26/h6-18,23H,4-5,19-21H2,1-3H3,(H,31,35)/t23-/m0/s1
InChIKeyHCTBBPMZVNPJEL-QHCPKHFHSA-N
XLogP5.29
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.58
LogP ≤ 55.29
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

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100565802
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575705
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125108605
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152221
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100573853
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573693
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133152322
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132738293
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 100551582
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132635997
(2S)-2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]amino]-N-butylpropanamide
CID 100569576
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125065251

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide (CID 100573006) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is HCTBBPMZVNPJEL-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H34BrN3O4S/c1-4-5-19-31-29(35)23(3)32(20-24-15-17-25(30)18-16-24)28(34)21-33(27-14-10-9-11-22(27)2)38(36,37)26-12-7-6-8-13-26/h6-18,23H,4-5,19-21H2,1-3H3,(H,31,35)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 600.58 g/mol, XLogP of 5.29, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100573006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).