2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

C28H30Cl3N3O4S — CID 132752435

IUPAC2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-12-21(29)13-11-20)26(35)18-34(25-15-14-22(30)16-24(25)31)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyIOWVUCATSJLYBG-UHFFFAOYSA-N
MW610.99 g/mol
LogP6.17
Rot. Bonds9

About 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide

2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 132752435) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID132752435
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-12-21(29)13-11-20)26(35)18-34(25-15-14-22(30)16-24(25)31)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36)
InChIKeyIOWVUCATSJLYBG-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)-2,4-dichloroanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132757089
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-benzylamino]-N-tert-butylpropanamide
CID 132739886
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125105528
2-[[2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132756915
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132752387
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100560394
2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132752417
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-ethylpropanamide
CID 132687572
2-[[2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153733
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 125068094
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 132743541
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]propanamide
CID 125068095

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 132752435) is 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is IOWVUCATSJLYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-19(27(36)32-28(2,3)4)33(17-20-10-12-21(29)13-11-20)26(35)18-34(25-15-14-22(30)16-24(25)31)39(37,38)23-8-6-5-7-9-23/h5-16,19H,17-18H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)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)-2,4-dichloroanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132752435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).