N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

C29H32Cl3N3O4S — CID 132754812

IUPACN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-19-9-6-7-12-26(19)35(40(38,39)22-15-13-21(30)14-16-22)18-27(36)34(20(2)28(37)33-29(3,4)5)17-23-24(31)10-8-11-25(23)32/h6-16,20H,17-18H2,1-5H3,(H,33,37)
InChIKeyNYPFQPUDCWANDO-UHFFFAOYSA-N
MW625.02 g/mol
LogP6.48
Rot. Bonds9

About N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (PubChem CID 132754812) has the molecular formula C29H32Cl3N3O4S and a molecular weight of 625.02 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
PubChem CID132754812
Molecular FormulaC29H32Cl3N3O4S
Molecular Weight625.02 g/mol
Exact Mass623.12
IUPAC NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
SMILESCc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H32Cl3N3O4S/c1-19-9-6-7-12-26(19)35(40(38,39)22-15-13-21(30)14-16-22)18-27(36)34(20(2)28(37)33-29(3,4)5)17-23-24(31)10-8-11-25(23)32/h6-16,20H,17-18H2,1-5H3,(H,33,37)
InChIKeyNYPFQPUDCWANDO-UHFFFAOYSA-N
XLogP6.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132754624
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733293
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125068821
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
N-tert-butyl-2-[[2-(2,3-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132758186
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125060033
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132744472
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125052033
2-[(2,6-dichlorophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132690097
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125060160
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153705

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide (CID 132754812) is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is Cc1ccccc1N(CC(=O)N(Cc1c(Cl)cccc1Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is NYPFQPUDCWANDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl3N3O4S/c1-19-9-6-7-12-26(19)35(40(38,39)22-15-13-21(30)14-16-22)18-27(36)34(20(2)28(37)33-29(3,4)5)17-23-24(31)10-8-11-25(23)32/h6-16,20H,17-18H2,1-5H3,(H,33,37).
What are the key properties of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 625.02 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132754812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).