N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide

C32H40ClN3O5S2 — CID 132757183

IUPACN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H40ClN3O5S2/c1-7-29(31(38)34-32(3,4)5)35(21-23-11-9-10-12-28(23)33)30(37)22-36(24-13-15-25(16-14-24)41-8-2)43(39,40)27-19-17-26(42-6)18-20-27/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38)
InChIKeyQNPUUYVTYOYSKF-UHFFFAOYSA-N
MW646.28 g/mol
LogP6.38
Rot. Bonds13

About N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 132757183) has the molecular formula C32H40ClN3O5S2 and a molecular weight of 646.28 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID132757183
Molecular FormulaC32H40ClN3O5S2
Molecular Weight646.28 g/mol
Exact Mass645.21
IUPAC NameN-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H40ClN3O5S2/c1-7-29(31(38)34-32(3,4)5)35(21-23-11-9-10-12-28(23)33)30(37)22-36(24-13-15-25(16-14-24)41-8-2)43(39,40)27-19-17-26(42-6)18-20-27/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38)
InChIKeyQNPUUYVTYOYSKF-UHFFFAOYSA-N
XLogP6.38
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147901
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132750435
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125082212
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylbutanamide
CID 125055815
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132640038
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125109763
2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-ethylbutanamide
CID 132695971
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125058238
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091017
2-[(2-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132691681
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262726

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 132757183) is N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)C(CC)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is QNPUUYVTYOYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O5S2/c1-7-29(31(38)34-32(3,4)5)35(21-23-11-9-10-12-28(23)33)30(37)22-36(24-13-15-25(16-14-24)41-8-2)43(39,40)27-19-17-26(42-6)18-20-27/h9-20,29H,7-8,21-22H2,1-6H3,(H,34,38).
What are the key properties of N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide?
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 646.28 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 132757183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).