N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

C27H36FN3O5S — CID 132624158

IUPACN-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-10-6-5-7-11-22)30(18-20-13-15-24(36-2)16-14-20)26(32)19-31(37(3,34)35)23-12-8-9-21(28)17-23/h8-9,12-17,22,25H,4-7,10-11,18-19H2,1-3H3,(H,29,33)
InChIKeyJTKLJCDCTQGPAU-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.86
Rot. Bonds11

About N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide

N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 132624158) has the molecular formula C27H36FN3O5S and a molecular weight of 533.67 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID132624158
Molecular FormulaC27H36FN3O5S
Molecular Weight533.67 g/mol
Exact Mass533.24
IUPAC NameN-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O
InChIInChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-10-6-5-7-11-22)30(18-20-13-15-24(36-2)16-14-20)26(32)19-31(37(3,34)35)23-12-8-9-21(28)17-23/h8-9,12-17,22,25H,4-7,10-11,18-19H2,1-3H3,(H,29,33)
InChIKeyJTKLJCDCTQGPAU-UHFFFAOYSA-N
XLogP3.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564925
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100596422
2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132628136
(2S)-N-cyclohexyl-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100596279
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100597946
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590312
N-cyclopentyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132619841
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623890
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590487
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132621579
2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637135
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]butanamide
CID 100564611

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide (CID 132624158) is N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(F)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is JTKLJCDCTQGPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O5S/c1-4-25(27(33)29-22-10-6-5-7-11-22)30(18-20-13-15-24(36-2)16-14-20)26(32)19-31(37(3,34)35)23-12-8-9-21(28)17-23/h8-9,12-17,22,25H,4-7,10-11,18-19H2,1-3H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide?
N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 533.67 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132624158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).