2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide

C40H39ClN2O6S — CID 67555761

IUPAC2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
SMILESCC(O)C(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H39ClN2O6S/c1-26(44)38(45)36(24-27-14-16-28(17-15-27)33-12-8-9-13-37(33)49-31-10-6-5-7-11-31)42-39(46)34-25-30(41)20-23-35(34)43-50(47,48)32-21-18-29(19-22-32)40(2,3)4/h5-23,25-26,36,43-44H,24H2,1-4H3,(H,42,46)/t26?,36-/m0/s1
InChIKeyRFHFTUGUYSJKLB-CXRNNAKRSA-N
MW711.28 g/mol
LogP8.19
Rot. Bonds12

About 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide

2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide (PubChem CID 67555761) has the molecular formula C40H39ClN2O6S and a molecular weight of 711.28 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
PubChem CID67555761
Molecular FormulaC40H39ClN2O6S
Molecular Weight711.28 g/mol
Exact Mass710.22
IUPAC Name2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide
SMILESCC(O)C(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H39ClN2O6S/c1-26(44)38(45)36(24-27-14-16-28(17-15-27)33-12-8-9-13-37(33)49-31-10-6-5-7-11-31)42-39(46)34-25-30(41)20-23-35(34)43-50(47,48)32-21-18-29(19-22-32)40(2,3)4/h5-23,25-26,36,43-44H,24H2,1-4H3,(H,42,46)/t26?,36-/m0/s1
InChIKeyRFHFTUGUYSJKLB-CXRNNAKRSA-N
XLogP8.19
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.28
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(benzenesulfonamido)-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717528
methyl (2S)-2-[[5-chloro-2-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]sulfonylamino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 58717979
(2S)-2-[[5-chloro-2-[(4-phenoxybenzoyl)amino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58718038
methyl (2S)-2-[[5-chloro-2-(2-methylpentylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68862040
(2S)-2-[[5-chloro-2-[3-(trifluoromethyl)anilino]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717507
methyl 2-[[5-chloro-2-(4-methylsulfanylanilino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoate
CID 68867633
methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl (2R)-3-(4-hydroxyphenyl)-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoate
CID 68770019
(2S)-2-[[3,5-dichloro-2-(2-methylbutylamino)benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717727
3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
(2S)-2-[[5-chloro-2-[4-(trifluoromethyl)piperidin-1-yl]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 58717538
2-[(4-tert-butylphenyl)sulfonylamino]-5-chlorobenzoyl chloride
CID 86618346

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide?
The IUPAC name of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide (CID 67555761) is 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide.
What is the SMILES notation for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide?
The canonical SMILES for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide is CC(O)C(=O)[C@H](Cc1ccc(-c2ccccc2Oc2ccccc2)cc1)NC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide?
The InChIKey is RFHFTUGUYSJKLB-CXRNNAKRSA-N. The full InChI is InChI=1S/C40H39ClN2O6S/c1-26(44)38(45)36(24-27-14-16-28(17-15-27)33-12-8-9-13-37(33)49-31-10-6-5-7-11-31)42-39(46)34-25-30(41)20-23-35(34)43-50(47,48)32-21-18-29(19-22-32)40(2,3)4/h5-23,25-26,36,43-44H,24H2,1-4H3,(H,42,46)/t26?,36-/m0/s1.
What are the key properties of 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide?
2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide has a molecular weight of 711.28 g/mol, XLogP of 8.19, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)sulfonylamino]-5-chloro-N-[(2S)-4-hydroxy-3-oxo-1-[4-(2-phenoxyphenyl)phenyl]pentan-2-yl]benzamide is sourced from PubChem (CID 67555761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).