2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

C28H30Cl3N3O4S — CID 132752417

IUPAC2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-14-15-22(29)24(31)16-20)26(35)18-34(25-13-9-8-12-23(25)30)39(37,38)21-10-6-5-7-11-21/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyZKPXLRPTZXDVNO-UHFFFAOYSA-N
MW610.99 g/mol
LogP6.17
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132752417) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132752417
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-14-15-22(29)24(31)16-20)26(35)18-34(25-13-9-8-12-23(25)30)39(37,38)21-10-6-5-7-11-21/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyZKPXLRPTZXDVNO-UHFFFAOYSA-N
XLogP6.17
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132751771
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056934
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132749091
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752435
(2R)-2-[benzyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125096448
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145540
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054278
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125104346
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751770
2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132749075
(2R)-2-[(3-bromophenyl)methyl-[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125112337
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132756915

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132752417) is 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is ZKPXLRPTZXDVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-14-15-22(29)24(31)16-20)26(35)18-34(25-13-9-8-12-23(25)30)39(37,38)21-10-6-5-7-11-21/h5-16,19H,17-18H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 610.99 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132752417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).