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

C30H35Cl2N3O4S — CID 132751474

IUPACN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-20-10-14-23(15-11-20)35(40(38,39)24-16-12-21(2)13-17-24)19-28(36)34(22(3)29(37)33-30(4,5)6)18-25-26(31)8-7-9-27(25)32/h7-17,22H,18-19H2,1-6H3,(H,33,37)
InChIKeyWVXVFGHUENSGBI-UHFFFAOYSA-N
MW604.60 g/mol
LogP6.14
Rot. Bonds9

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

N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132751474) has the molecular formula C30H35Cl2N3O4S and a molecular weight of 604.60 g/mol. Its IUPAC name is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132751474
Molecular FormulaC30H35Cl2N3O4S
Molecular Weight604.60 g/mol
Exact Mass603.17
IUPAC NameN-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H35Cl2N3O4S/c1-20-10-14-23(15-11-20)35(40(38,39)24-16-12-21(2)13-17-24)19-28(36)34(22(3)29(37)33-30(4,5)6)18-25-26(31)8-7-9-27(25)32/h7-17,22H,18-19H2,1-6H3,(H,33,37)
InChIKeyWVXVFGHUENSGBI-UHFFFAOYSA-N
XLogP6.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125050106
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125053409
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-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125055423
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125057337
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103304
(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-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-methylpropanamide
CID 132694279
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132739898
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132747484
(2R)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100511524

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132751474) is N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is Cc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is WVXVFGHUENSGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N3O4S/c1-20-10-14-23(15-11-20)35(40(38,39)24-16-12-21(2)13-17-24)19-28(36)34(22(3)29(37)33-30(4,5)6)18-25-26(31)8-7-9-27(25)32/h7-17,22H,18-19H2,1-6H3,(H,33,37).
What are the key properties of N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 604.60 g/mol, XLogP of 6.14, 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-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132751474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).