2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

C30H42ClN3O6S — CID 132637083

IUPAC2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H42ClN3O6S/c1-5-27(30(36)32-23-10-7-6-8-11-23)33(21-22-13-16-25(39-2)17-14-22)29(35)12-9-19-34(41(4,37)38)24-15-18-28(40-3)26(31)20-24/h13-18,20,23,27H,5-12,19,21H2,1-4H3,(H,32,36)
InChIKeyMRDAIIJPISSNAV-UHFFFAOYSA-N
MW608.20 g/mol
LogP5.16
Rot. Bonds14

About 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide

2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 132637083) has the molecular formula C30H42ClN3O6S and a molecular weight of 608.20 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID132637083
Molecular FormulaC30H42ClN3O6S
Molecular Weight608.20 g/mol
Exact Mass607.25
IUPAC Name2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C30H42ClN3O6S/c1-5-27(30(36)32-23-10-7-6-8-11-23)33(21-22-13-16-25(39-2)17-14-22)29(35)12-9-19-34(41(4,37)38)24-15-18-28(40-3)26(31)20-24/h13-18,20,23,27H,5-12,19,21H2,1-4H3,(H,32,36)
InChIKeyMRDAIIJPISSNAV-UHFFFAOYSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.20
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132634512
(2S)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100579899
(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
N-cyclopentyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132628227
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132629322
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621079
(2R)-N-cyclohexyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600578
(2R)-2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506772
(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125056650
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(4-fluorophenyl)methyl]butanamide
CID 132632220
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600536
N-benzyl-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]butanamide
CID 132629346

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 132637083) is 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is CCC(C(=O)NC1CCCCC1)N(Cc1ccc(OC)cc1)C(=O)CCCN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is MRDAIIJPISSNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42ClN3O6S/c1-5-27(30(36)32-23-10-7-6-8-11-23)33(21-22-13-16-25(39-2)17-14-22)29(35)12-9-19-34(41(4,37)38)24-15-18-28(40-3)26(31)20-24/h13-18,20,23,27H,5-12,19,21H2,1-4H3,(H,32,36).
What are the key properties of 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide?
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 608.20 g/mol, XLogP of 5.16, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 132637083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).