2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

C27H31N3O4S — CID 132678977

IUPAC2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-4-25(27(32)28-3)29(19-22-14-12-11-13-21(22)2)26(31)20-30(23-15-7-5-8-16-23)35(33,34)24-17-9-6-10-18-24/h5-18,25H,4,19-20H2,1-3H3,(H,28,32)
InChIKeyOTQYESQUYGTDCB-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.74
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132678977) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132678977
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-4-25(27(32)28-3)29(19-22-14-12-11-13-21(22)2)26(31)20-30(23-15-7-5-8-16-23)35(33,34)24-17-9-6-10-18-24/h5-18,25H,4,19-20H2,1-3H3,(H,28,32)
InChIKeyOTQYESQUYGTDCB-UHFFFAOYSA-N
XLogP3.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066270
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132683239
N-methyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132673687
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546509
(2S)-2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546809
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689975
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132678973
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100543997
(2R)-2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100670771
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132743192
2-[[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132630793
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132739416

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132678977) is 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is OTQYESQUYGTDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-4-25(27(32)28-3)29(19-22-14-12-11-13-21(22)2)26(31)20-30(23-15-7-5-8-16-23)35(33,34)24-17-9-6-10-18-24/h5-18,25H,4,19-20H2,1-3H3,(H,28,32).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 493.63 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132678977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).