(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide

C27H31N3O4S — CID 100561922

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-20-15-16-24(17-21(20)2)30(35(33,34)25-13-9-6-10-14-25)19-26(31)29(22(3)27(32)28-4)18-23-11-7-5-8-12-23/h5-17,22H,18-19H2,1-4H3,(H,28,32)/t22-/m0/s1
InChIKeyGOBXHRYWOJWMRI-QFIPXVFZSA-N
MW493.63 g/mol
LogP3.66
Rot. Bonds9

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide (PubChem CID 100561922) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
PubChem CID100561922
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H31N3O4S/c1-20-15-16-24(17-21(20)2)30(35(33,34)25-13-9-6-10-14-25)19-26(31)29(22(3)27(32)28-4)18-23-11-7-5-8-12-23/h5-17,22H,18-19H2,1-4H3,(H,28,32)/t22-/m0/s1
InChIKeyGOBXHRYWOJWMRI-QFIPXVFZSA-N
XLogP3.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561913
2-[benzyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132681033
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132630685
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132690132
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methyl-3-phenylpropanamide
CID 132630180
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051187
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125068256
2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-benzylamino]-N-methylpropanamide
CID 132683446
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 132634311
(2S)-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100610879
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125053684

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide (CID 100561922) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide is CNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide?
The InChIKey is GOBXHRYWOJWMRI-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-20-15-16-24(17-21(20)2)30(35(33,34)25-13-9-6-10-14-25)19-26(31)29(22(3)27(32)28-4)18-23-11-7-5-8-12-23/h5-17,22H,18-19H2,1-4H3,(H,28,32)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide has a molecular weight of 493.63 g/mol, XLogP of 3.66, 9 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)-3,4-dimethylanilino]acetyl]-benzylamino]-N-methylpropanamide is sourced from PubChem (CID 100561922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).