2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide

C28H33N3O4S — CID 132681043

IUPAC2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-4-18-29-28(33)23(3)30(20-24-13-7-5-8-14-24)27(32)21-31(25-15-11-12-22(2)19-25)36(34,35)26-16-9-6-10-17-26/h5-17,19,23H,4,18,20-21H2,1-3H3,(H,29,33)
InChIKeyJNNUIYRFABITPY-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.13
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide (PubChem CID 132681043) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
PubChem CID132681043
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H33N3O4S/c1-4-18-29-28(33)23(3)30(20-24-13-7-5-8-14-24)27(32)21-31(25-15-11-12-22(2)19-25)36(34,35)26-16-9-6-10-17-26/h5-17,19,23H,4,18,20-21H2,1-3H3,(H,29,33)
InChIKeyJNNUIYRFABITPY-UHFFFAOYSA-N
XLogP4.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-N-propylpropanamide
CID 132678935
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-methylpropanamide
CID 100561815
2-[(4-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132689086
2-[benzyl-[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132686697
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688366
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132635140
2-[(3-bromophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132635722
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132690795
2-[benzyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132635164
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524491
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100664057
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100713919

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide (CID 132681043) is 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccccc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide?
The InChIKey is JNNUIYRFABITPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4S/c1-4-18-29-28(33)23(3)30(20-24-13-7-5-8-14-24)27(32)21-31(25-15-11-12-22(2)19-25)36(34,35)26-16-9-6-10-17-26/h5-17,19,23H,4,18,20-21H2,1-3H3,(H,29,33).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide has a molecular weight of 507.66 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-propylpropanamide is sourced from PubChem (CID 132681043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).