N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

C31H36Cl3N3O4S — CID 132643873

IUPACN-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H36Cl3N3O4S/c1-7-28(30(39)35-31(4,5)6)36(18-24-25(32)9-8-10-26(24)33)29(38)19-37(22-14-13-21(3)27(34)17-22)42(40,41)23-15-11-20(2)12-16-23/h8-17,28H,7,18-19H2,1-6H3,(H,35,39)
InChIKeyIRXAHGMTTUAWMQ-UHFFFAOYSA-N
MW653.07 g/mol
LogP7.18
Rot. Bonds10

About N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132643873) has the molecular formula C31H36Cl3N3O4S and a molecular weight of 653.07 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
PubChem CID132643873
Molecular FormulaC31H36Cl3N3O4S
Molecular Weight653.07 g/mol
Exact Mass651.15
IUPAC NameN-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H36Cl3N3O4S/c1-7-28(30(39)35-31(4,5)6)36(18-24-25(32)9-8-10-26(24)33)29(38)19-37(22-14-13-21(3)27(34)17-22)42(40,41)23-15-11-20(2)12-16-23/h8-17,28H,7,18-19H2,1-6H3,(H,35,39)
InChIKeyIRXAHGMTTUAWMQ-UHFFFAOYSA-N
XLogP7.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.07
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132641235
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125050106
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645329
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645637
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132639019
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132645982
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193936
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132625694
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100597629
2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethylbutanamide
CID 132698179
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100597943
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide (CID 132643873) is N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is IRXAHGMTTUAWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O4S/c1-7-28(30(39)35-31(4,5)6)36(18-24-25(32)9-8-10-26(24)33)29(38)19-37(22-14-13-21(3)27(34)17-22)42(40,41)23-15-11-20(2)12-16-23/h8-17,28H,7,18-19H2,1-6H3,(H,35,39).
What are the key properties of N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 653.07 g/mol, XLogP of 7.18, 10 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-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).