N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

C30H34Cl3N3O4S — CID 132756532

IUPACN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-6-27(29(38)34-30(3,4)5)35(18-21-9-16-25(32)26(33)17-21)28(37)19-36(23-12-7-20(2)8-13-23)41(39,40)24-14-10-22(31)11-15-24/h7-17,27H,6,18-19H2,1-5H3,(H,34,38)
InChIKeyGYPGFYIPYUMFNU-UHFFFAOYSA-N
MW639.05 g/mol
LogP6.87
Rot. Bonds10

About N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (PubChem CID 132756532) has the molecular formula C30H34Cl3N3O4S and a molecular weight of 639.05 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
PubChem CID132756532
Molecular FormulaC30H34Cl3N3O4S
Molecular Weight639.05 g/mol
Exact Mass637.13
IUPAC NameN-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H34Cl3N3O4S/c1-6-27(29(38)34-30(3,4)5)35(18-21-9-16-25(32)26(33)17-21)28(37)19-36(23-12-7-20(2)8-13-23)41(39,40)24-14-10-22(31)11-15-24/h7-17,27H,6,18-19H2,1-5H3,(H,34,38)
InChIKeyGYPGFYIPYUMFNU-UHFFFAOYSA-N
XLogP6.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.05
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 132749872
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132757382
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132754645
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643536
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132753694
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758740
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133193595
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
(2R)-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100575887
(2S)-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595010
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132743529
2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132743504

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide (CID 132756532) is N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
The InChIKey is GYPGFYIPYUMFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O4S/c1-6-27(29(38)34-30(3,4)5)35(18-21-9-16-25(32)26(33)17-21)28(37)19-36(23-12-7-20(2)8-13-23)41(39,40)24-14-10-22(31)11-15-24/h7-17,27H,6,18-19H2,1-5H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide?
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide has a molecular weight of 639.05 g/mol, XLogP of 6.87, 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-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132756532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).