3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide

C32H31N5O5S — CID 122610596

IUPAC3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C32H31N5O5S/c1-37(2)32(39)26-10-5-8-23(18-26)24-13-14-29(42-3)30(19-24)43(40,41)36-28-12-6-11-27(20-28)34-15-16-35-31(38)25-9-4-7-22(17-25)21-33/h4-14,17-20,34,36H,15-16H2,1-3H3,(H,35,38)
InChIKeyXMJALKSPWRGSLT-UHFFFAOYSA-N
MW597.70 g/mol
LogP4.58
Rot. Bonds11

About 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide

3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (PubChem CID 122610596) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.

Molecular Properties

Compound Name3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
PubChem CID122610596
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Name3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C32H31N5O5S/c1-37(2)32(39)26-10-5-8-23(18-26)24-13-14-29(42-3)30(19-24)43(40,41)36-28-12-6-11-27(20-28)34-15-16-35-31(38)25-9-4-7-22(17-25)21-33/h4-14,17-20,34,36H,15-16H2,1-3H3,(H,35,38)
InChIKeyXMJALKSPWRGSLT-UHFFFAOYSA-N
XLogP4.58
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610613
N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635434
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
CID 166632118
N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635987
3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
CID 122610576
3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610574
3-cyano-N-(2-methoxyethyl)benzamide
CID 24698142
3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 145204144
3-[3-[[(7S,8S)-8-[benzyl(methyl)amino]-7-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 163528634

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The IUPAC name of 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (CID 122610596) is 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.
What is the SMILES notation for 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The canonical SMILES for 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The InChIKey is XMJALKSPWRGSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-37(2)32(39)26-10-5-8-23(18-26)24-13-14-29(42-3)30(19-24)43(40,41)36-28-12-6-11-27(20-28)34-15-16-35-31(38)25-9-4-7-22(17-25)21-33/h4-14,17-20,34,36H,15-16H2,1-3H3,(H,35,38).
What are the key properties of 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide has a molecular weight of 597.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide is sourced from PubChem (CID 122610596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).