N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C32H40ClN3O5S — CID 132638122

IUPACN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-7-28(31(38)34-32(3,4)5)35(20-19-24-11-9-8-10-12-24)30(37)22-36(25-15-18-29(41-6)27(33)21-25)42(39,40)26-16-13-23(2)14-17-26/h8-18,21,28H,7,19-20,22H2,1-6H3,(H,34,38)
InChIKeyLQFAUFHJMWHMJF-UHFFFAOYSA-N
MW614.21 g/mol
LogP5.62
Rot. Bonds12

About N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132638122) has the molecular formula C32H40ClN3O5S and a molecular weight of 614.21 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132638122
Molecular FormulaC32H40ClN3O5S
Molecular Weight614.21 g/mol
Exact Mass613.24
IUPAC NameN-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O5S/c1-7-28(31(38)34-32(3,4)5)35(20-19-24-11-9-8-10-12-24)30(37)22-36(25-15-18-29(41-6)27(33)21-25)42(39,40)26-16-13-23(2)14-17-26/h8-18,21,28H,7,19-20,22H2,1-6H3,(H,34,38)
InChIKeyLQFAUFHJMWHMJF-UHFFFAOYSA-N
XLogP5.62
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125101000
N-tert-butyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132639013
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645329
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132747190
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070752
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132752141
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132691232
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068819
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132631628
2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132679417

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132638122) is N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C(=O)NC(C)(C)C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is LQFAUFHJMWHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5S/c1-7-28(31(38)34-32(3,4)5)35(20-19-24-11-9-8-10-12-24)30(37)22-36(25-15-18-29(41-6)27(33)21-25)42(39,40)26-16-13-23(2)14-17-26/h8-18,21,28H,7,19-20,22H2,1-6H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 614.21 g/mol, XLogP of 5.62, 12 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]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132638122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).