N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide

C30H35ClFN3O6S — CID 132753839

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H35ClFN3O6S/c1-20(29(37)33-30(2,3)4)34(18-21-7-9-22(31)10-8-21)28(36)19-35(24-13-11-23(32)12-14-24)42(38,39)25-15-16-26(40-5)27(17-25)41-6/h7-17,20H,18-19H2,1-6H3,(H,33,37)
InChIKeyKWGNVTWJAWIHQC-UHFFFAOYSA-N
MW620.14 g/mol
LogP5.02
Rot. Bonds11

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide (PubChem CID 132753839) has the molecular formula C30H35ClFN3O6S and a molecular weight of 620.14 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
PubChem CID132753839
Molecular FormulaC30H35ClFN3O6S
Molecular Weight620.14 g/mol
Exact Mass619.19
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C30H35ClFN3O6S/c1-20(29(37)33-30(2,3)4)34(18-21-7-9-22(31)10-8-21)28(36)19-35(24-13-11-23(32)12-14-24)42(38,39)25-15-16-26(40-5)27(17-25)41-6/h7-17,20H,18-19H2,1-6H3,(H,33,37)
InChIKeyKWGNVTWJAWIHQC-UHFFFAOYSA-N
XLogP5.02
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.14
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125108057
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125059220
N-tert-butyl-2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132756147
(2R)-N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]propanamide
CID 125105986
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 132751002
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125061682
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132750874
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132695793
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693458
2-[[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132696815

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide (CID 132753839) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)cc2)C(C)C(=O)NC(C)(C)C)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?
The InChIKey is KWGNVTWJAWIHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O6S/c1-20(29(37)33-30(2,3)4)34(18-21-7-9-22(31)10-8-21)28(36)19-35(24-13-11-23(32)12-14-24)42(38,39)25-15-16-26(40-5)27(17-25)41-6/h7-17,20H,18-19H2,1-6H3,(H,33,37).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide has a molecular weight of 620.14 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132753839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).