(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C27H36ClN3O5S — CID 100590234

IUPAC(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-25(27(33)29-22-12-6-5-7-13-22)30(18-20-10-8-15-24(16-20)36-2)26(32)19-31(37(3,34)35)23-14-9-11-21(28)17-23/h8-11,14-17,22,25H,4-7,12-13,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyDZEOAHINTMOTNG-RUZDIDTESA-N
MW550.12 g/mol
LogP4.37
Rot. Bonds11

About (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100590234) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100590234
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Name(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H36ClN3O5S/c1-4-25(27(33)29-22-12-6-5-7-13-22)30(18-20-10-8-15-24(16-20)36-2)26(32)19-31(37(3,34)35)23-14-9-11-21(28)17-23/h8-11,14-17,22,25H,4-7,12-13,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1
InChIKeyDZEOAHINTMOTNG-RUZDIDTESA-N
XLogP4.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.12
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132623890
(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590312
2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629307
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100558202
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606762
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590487
2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132629613
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630518
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132630971
(2S)-2-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100591652
(2R)-N-cyclohexyl-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100590781
(2R)-2-[(2-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100551549

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100590234) is (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DZEOAHINTMOTNG-RUZDIDTESA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-4-25(27(33)29-22-12-6-5-7-13-22)30(18-20-10-8-15-24(16-20)36-2)26(32)19-31(37(3,34)35)23-14-9-11-21(28)17-23/h8-11,14-17,22,25H,4-7,12-13,18-19H2,1-3H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 550.12 g/mol, XLogP of 4.37, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100590234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).