N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide

C33H36N4O6S — CID 122610507

IUPACN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)CCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2OC)c1
InChIInChI=1S/C33H36N4O6S/c1-36(2)32(38)25-11-8-10-23(20-25)24-16-17-30(43-5)31(21-24)44(40,41)35-27-13-9-12-26(22-27)34-18-19-37(3)33(39)28-14-6-7-15-29(28)42-4/h6-17,20-22,34-35H,18-19H2,1-5H3
InChIKeyJPSKHRSUCPBNDL-UHFFFAOYSA-N
MW616.74 g/mol
LogP5.06
Rot. Bonds12

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

N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide (PubChem CID 122610507) has the molecular formula C33H36N4O6S and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
PubChem CID122610507
Molecular FormulaC33H36N4O6S
Molecular Weight616.74 g/mol
Exact Mass616.24
IUPAC NameN-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
SMILESCOc1ccccc1C(=O)N(C)CCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2OC)c1
InChIInChI=1S/C33H36N4O6S/c1-36(2)32(38)25-11-8-10-23(20-25)24-16-17-30(43-5)31(21-24)44(40,41)35-27-13-9-12-26(22-27)34-18-19-37(3)33(39)28-14-6-7-15-29(28)42-4/h6-17,20-22,34-35H,18-19H2,1-5H3
InChIKeyJPSKHRSUCPBNDL-UHFFFAOYSA-N
XLogP5.06
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.74
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122610596
5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610613
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylpyrazole-3-carboxamide
CID 122610600
N-[2-[3-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635434
3-[3-[[3-(2-aminoethylamino)phenyl]sulfamoyl]-4-fluorophenyl]-N,N-dimethylbenzamide;dihydrochloride
CID 122610576
N-[2-[3-[[2-methoxy-5-[3-[methyl(2-pyridin-4-ylethyl)carbamoyl]phenyl]phenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635987
4-[4-methoxy-3-[[3-[2-[(3-methylbenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylthiophene-2-carboxamide
CID 166632118
3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 150087320
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
3-[3-[(3-ethylphenyl)methylsulfonyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 158055999
3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610574

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide?
The IUPAC name of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide (CID 122610507) is N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide.
What is the SMILES notation for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide?
The canonical SMILES for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide is COc1ccccc1C(=O)N(C)CCNc1cccc(NS(=O)(=O)c2cc(-c3cccc(C(=O)N(C)C)c3)ccc2OC)c1.
What is the InChIKey of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide?
The InChIKey is JPSKHRSUCPBNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6S/c1-36(2)32(38)25-11-8-10-23(20-25)24-16-17-30(43-5)31(21-24)44(40,41)35-27-13-9-12-26(22-27)34-18-19-37(3)33(39)28-14-6-7-15-29(28)42-4/h6-17,20-22,34-35H,18-19H2,1-5H3.
What are the key properties of N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide?
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide has a molecular weight of 616.74 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 122610507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).