N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C31H39N3O4S — CID 132738231

IUPACN-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-7-25(5)32-31(36)26(6)33(20-27-14-10-8-12-23(27)3)30(35)21-34(29-15-11-9-13-24(29)4)39(37,38)28-18-16-22(2)17-19-28/h8-19,25-26H,7,20-21H2,1-6H3,(H,32,36)
InChIKeySFAUHPWEPUVQDJ-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.14
Rot. Bonds11

About N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 132738231) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID132738231
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC NameN-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O4S/c1-7-25(5)32-31(36)26(6)33(20-27-14-10-8-12-23(27)3)30(35)21-34(29-15-11-9-13-24(29)4)39(37,38)28-18-16-22(2)17-19-28/h8-19,25-26H,7,20-21H2,1-6H3,(H,32,36)
InChIKeySFAUHPWEPUVQDJ-UHFFFAOYSA-N
XLogP5.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100525939
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125092576
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656679
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125079989
(2R)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100525830
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100525135
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525103
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525082
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132734961
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125101263
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125083487
(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530145

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 132738231) is N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is SFAUHPWEPUVQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-7-25(5)32-31(36)26(6)33(20-27-14-10-8-12-23(27)3)30(35)21-34(29-15-11-9-13-24(29)4)39(37,38)28-18-16-22(2)17-19-28/h8-19,25-26H,7,20-21H2,1-6H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 549.74 g/mol, XLogP of 5.14, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132738231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).