N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

C28H39N3O7S — CID 132628733

IUPACN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O7S/c1-20(28(33)29-22-11-7-6-8-12-22)30(18-21-10-9-13-23(16-21)36-2)27(32)19-31(39(5,34)35)25-17-24(37-3)14-15-26(25)38-4/h9-10,13-17,20,22H,6-8,11-12,18-19H2,1-5H3,(H,29,33)
InChIKeyUSKRTDFUCSUISX-UHFFFAOYSA-N
MW561.70 g/mol
LogP3.34
Rot. Bonds12

About N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132628733) has the molecular formula C28H39N3O7S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
PubChem CID132628733
Molecular FormulaC28H39N3O7S
Molecular Weight561.70 g/mol
Exact Mass561.25
IUPAC NameN-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1
InChIInChI=1S/C28H39N3O7S/c1-20(28(33)29-22-11-7-6-8-12-22)30(18-21-10-9-13-23(16-21)36-2)27(32)19-31(39(5,34)35)25-17-24(37-3)14-15-26(25)38-4/h9-10,13-17,20,22H,6-8,11-12,18-19H2,1-5H3,(H,29,33)
InChIKeyUSKRTDFUCSUISX-UHFFFAOYSA-N
XLogP3.34
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132626450
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132627255
N-cyclopentyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132629080
(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-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125057917
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132623874
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132621726
(2R)-N-cyclopentyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125060209
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132683021
N-cyclohexyl-2-[[2-(2,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132630382

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide (CID 132628733) is N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is COc1cccc(CN(C(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)c1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is USKRTDFUCSUISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O7S/c1-20(28(33)29-22-11-7-6-8-12-22)30(18-21-10-9-13-23(16-21)36-2)27(32)19-31(39(5,34)35)25-17-24(37-3)14-15-26(25)38-4/h9-10,13-17,20,22H,6-8,11-12,18-19H2,1-5H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 561.70 g/mol, XLogP of 3.34, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132628733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).