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

C31H31ClN4O5S — CID 122192247

IUPAC2-chloro-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)c2ccccc2Cl)c1
InChIInChI=1S/C31H31ClN4O5S/c1-36(2)31(38)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(39,40)35-25-11-7-10-24(20-25)33-16-17-34-30(37)26-12-4-5-13-27(26)32/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,34,37)
InChIKeyICZLKTQSCUPWPB-UHFFFAOYSA-N
MW607.13 g/mol
LogP5.36
Rot. Bonds11

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

2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (PubChem CID 122192247) has the molecular formula C31H31ClN4O5S and a molecular weight of 607.13 g/mol. Its IUPAC name is 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
PubChem CID122192247
Molecular FormulaC31H31ClN4O5S
Molecular Weight607.13 g/mol
Exact Mass606.17
IUPAC Name2-chloro-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)c2ccccc2Cl)c1
InChIInChI=1S/C31H31ClN4O5S/c1-36(2)31(38)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(39,40)35-25-11-7-10-24(20-25)33-16-17-34-30(37)26-12-4-5-13-27(26)32/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,34,37)
InChIKeyICZLKTQSCUPWPB-UHFFFAOYSA-N
XLogP5.36
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.13
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Nag 26
CID 91810287
Ynt-185
CID 122192250
2-methoxy-N-[2-[3-[[2-methoxy-5-(3-methoxyphenyl)phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191820
2-methoxy-N-[2-[3-[[2-methoxy-5-[3-(methylcarbamoyl)phenyl]phenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122191822
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191823
N-[2-[3-[[5-[3-(azetidine-1-carbonyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxybenzamide
CID 122191824
3-[4-methoxy-3-[[3-[2-[(3-methoxybenzoyl)amino]ethylamino]phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 122191829
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methylbenzamide
CID 122192246
N-[2-[3-[[5-[3-[benzyl(methyl)carbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 164917025
2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2089490
3-[(2-chlorophenyl)-prop-2-enylsulfamoyl]-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 2447527
3-[3-[[3-[2-[(3-chlorobenzoyl)amino]ethylamino]phenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 122192248

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide (CID 122192247) is 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The canonical SMILES for 2-chloro-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)c2ccccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
The InChIKey is ICZLKTQSCUPWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5S/c1-36(2)31(38)23-9-6-8-21(18-23)22-14-15-28(41-3)29(19-22)42(39,40)35-25-11-7-10-24(20-25)33-16-17-34-30(37)26-12-4-5-13-27(26)32/h4-15,18-20,33,35H,16-17H2,1-3H3,(H,34,37).
What are the key properties of 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide?
2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide has a molecular weight of 607.13 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide is sourced from PubChem (CID 122192247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).