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

C29H29ClN4O5S2 — CID 122610613

IUPAC5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C29H29ClN4O5S2/c1-34(2)29(36)21-7-4-6-19(16-21)20-10-11-24(39-3)26(17-20)41(37,38)33-23-9-5-8-22(18-23)31-14-15-32-28(35)25-12-13-27(30)40-25/h4-13,16-18,31,33H,14-15H2,1-3H3,(H,32,35)
InChIKeyIHYOQURGXKAGMD-UHFFFAOYSA-N
MW613.16 g/mol
LogP5.42
Rot. Bonds11

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

5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide (PubChem CID 122610613) has the molecular formula C29H29ClN4O5S2 and a molecular weight of 613.16 g/mol. Its IUPAC name is 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
PubChem CID122610613
Molecular FormulaC29H29ClN4O5S2
Molecular Weight613.16 g/mol
Exact Mass612.13
IUPAC Name5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccc(Cl)s2)c1
InChIInChI=1S/C29H29ClN4O5S2/c1-34(2)29(36)21-7-4-6-19(16-21)20-10-11-24(39-3)26(17-20)41(37,38)33-23-9-5-8-22(18-23)31-14-15-32-28(35)25-12-13-27(30)40-25/h4-13,16-18,31,33H,14-15H2,1-3H3,(H,32,35)
InChIKeyIHYOQURGXKAGMD-UHFFFAOYSA-N
XLogP5.42
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.16
LogP ≤ 55.42
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

3-cyano-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]benzamide
CID 122610596
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-[[5-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-3-methylbenzamide
CID 166635434
3-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxy-4-methylphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide
CID 122610574
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
5-chloro-N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]thiophene-2-carboxamide
CID 34081958
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 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide (CID 122610613) is 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccc(Cl)s2)c1.
What is the InChIKey of 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?
The InChIKey is IHYOQURGXKAGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O5S2/c1-34(2)29(36)21-7-4-6-19(16-21)20-10-11-24(39-3)26(17-20)41(37,38)33-23-9-5-8-22(18-23)31-14-15-32-28(35)25-12-13-27(30)40-25/h4-13,16-18,31,33H,14-15H2,1-3H3,(H,32,35).
What are the key properties of 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide?
5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide has a molecular weight of 613.16 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 122610613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).