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

C30H34Cl3N3O5S — CID 132757823

IUPACN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C30H34Cl3N3O5S/c1-19-7-11-23(12-8-19)42(39,40)36(22-10-14-27(41-6)26(33)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-21-9-13-24(31)25(32)15-21/h7-16,20H,17-18H2,1-6H3,(H,34,38)
InChIKeyXYTGQAVARHDKND-UHFFFAOYSA-N
MW655.04 g/mol
LogP6.49
Rot. Bonds10

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

N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (PubChem CID 132757823) has the molecular formula C30H34Cl3N3O5S and a molecular weight of 655.04 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
PubChem CID132757823
Molecular FormulaC30H34Cl3N3O5S
Molecular Weight655.04 g/mol
Exact Mass653.13
IUPAC NameN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl
InChIInChI=1S/C30H34Cl3N3O5S/c1-19-7-11-23(12-8-19)42(39,40)36(22-10-14-27(41-6)26(33)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-21-9-13-24(31)25(32)15-21/h7-16,20H,17-18H2,1-6H3,(H,34,38)
InChIKeyXYTGQAVARHDKND-UHFFFAOYSA-N
XLogP6.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.04
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068819
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125049540
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125062382
(2R)-N-tert-butyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125062400
2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 132698000
(2S)-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100505258
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754833
(2R)-N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125059206
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 132758471
N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 132758775
(2R)-N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112326

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide (CID 132757823) is N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1Cl.
What is the InChIKey of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
The InChIKey is XYTGQAVARHDKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl3N3O5S/c1-19-7-11-23(12-8-19)42(39,40)36(22-10-14-27(41-6)26(33)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-21-9-13-24(31)25(32)15-21/h7-16,20H,17-18H2,1-6H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide?
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide has a molecular weight of 655.04 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 132757823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).