2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C28H30Cl3N3O4S — CID 132696251

IUPAC2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-18(2)32-28(36)20(4)33(16-22-24(30)13-8-14-25(22)31)27(35)17-34(26-15-9-12-23(29)19(26)3)39(37,38)21-10-6-5-7-11-21/h5-15,18,20H,16-17H2,1-4H3,(H,32,36)
InChIKeyYCAZFJHPYDTXDR-UHFFFAOYSA-N
MW610.99 g/mol
LogP6.09
Rot. Bonds10

About 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132696251) has the molecular formula C28H30Cl3N3O4S and a molecular weight of 610.99 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132696251
Molecular FormulaC28H30Cl3N3O4S
Molecular Weight610.99 g/mol
Exact Mass609.10
IUPAC Name2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1c(Cl)cccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C28H30Cl3N3O4S/c1-18(2)32-28(36)20(4)33(16-22-24(30)13-8-14-25(22)31)27(35)17-34(26-15-9-12-23(29)19(26)3)39(37,38)21-10-6-5-7-11-21/h5-15,18,20H,16-17H2,1-4H3,(H,32,36)
InChIKeyYCAZFJHPYDTXDR-UHFFFAOYSA-N
XLogP6.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.99
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100706561
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132641770
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132751101
2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153942
(2S)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100705857
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100513276
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125062514
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695943
(2R)-2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100706056
2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132697644
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125051548
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045378

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132696251) is 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1c(Cl)cccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is YCAZFJHPYDTXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl3N3O4S/c1-18(2)32-28(36)20(4)33(16-22-24(30)13-8-14-25(22)31)27(35)17-34(26-15-9-12-23(29)19(26)3)39(37,38)21-10-6-5-7-11-21/h5-15,18,20H,16-17H2,1-4H3,(H,32,36).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-[N-(benzenesulfonyl)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 610.99 g/mol, XLogP of 6.09, 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)-3-chloro-2-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132696251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).