(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

C27H36ClN3O6S — CID 125056386

IUPAC(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-13-23(36-2)14-11-20)26(32)18-31(38(4,34)35)24-16-21(28)12-15-25(24)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyJYJJWBNELLOVKH-LJQANCHMSA-N
MW566.12 g/mol
LogP3.99
Rot. Bonds11

About (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125056386) has the molecular formula C27H36ClN3O6S and a molecular weight of 566.12 g/mol. Its IUPAC name is (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
PubChem CID125056386
Molecular FormulaC27H36ClN3O6S
Molecular Weight566.12 g/mol
Exact Mass565.20
IUPAC Name(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-13-23(36-2)14-11-20)26(32)18-31(38(4,34)35)24-16-21(28)12-15-25(24)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1
InChIKeyJYJJWBNELLOVKH-LJQANCHMSA-N
XLogP3.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.12
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132630383
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627255
2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132626961
N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132623883
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125059236
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057053
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125059872
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100514349
(2S)-2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125058630
(2S)-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513719

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125056386) is (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is COc1ccc(CN(C(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)[C@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
The InChIKey is JYJJWBNELLOVKH-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36ClN3O6S/c1-19(27(33)29-22-8-6-5-7-9-22)30(17-20-10-13-23(36-2)14-11-20)26(32)18-31(38(4,34)35)24-16-21(28)12-15-25(24)37-3/h10-16,19,22H,5-9,17-18H2,1-4H3,(H,29,33)/t19-/m1/s1.
What are the key properties of (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 566.12 g/mol, XLogP of 3.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125056386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).