N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide

C20H17ClN2O5S2 — CID 46665119

IUPACN-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C20H17ClN2O5S2/c1-2-30(27,28)13-6-8-17(24)16(11-13)23-19(25)12-5-7-14(21)15(10-12)22-20(26)18-4-3-9-29-18/h3-11,24H,2H2,1H3,(H,22,26)(H,23,25)
InChIKeySXQARIUCFLKDQK-UHFFFAOYSA-N
MW464.95 g/mol
LogP4.41
Rot. Bonds6

About N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide

N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 46665119) has the molecular formula C20H17ClN2O5S2 and a molecular weight of 464.95 g/mol. Its IUPAC name is N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID46665119
Molecular FormulaC20H17ClN2O5S2
Molecular Weight464.95 g/mol
Exact Mass464.03
IUPAC NameN-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1
InChIInChI=1S/C20H17ClN2O5S2/c1-2-30(27,28)13-6-8-17(24)16(11-13)23-19(25)12-5-7-14(21)15(10-12)22-20(26)18-4-3-9-29-18/h3-11,24H,2H2,1H3,(H,22,26)(H,23,25)
InChIKeySXQARIUCFLKDQK-UHFFFAOYSA-N
XLogP4.41
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-[(3-hydroxy-2-pyridinyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46652846
N-[2-chloro-5-[[4-(diethylcarbamoyl)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 34542770
N-[2-chloro-5-[(2,4,6-trimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 78776503
N-[2-chloro-5-[(2,5-dimethylphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26500049
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[2-chloro-5-[(3,5-dimethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 42994538
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
ethyl 3-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]benzoate
CID 34201771

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide (CID 46665119) is N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc(Cl)c(NC(=O)c3cccs3)c2)c1.
What is the InChIKey of N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is SXQARIUCFLKDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O5S2/c1-2-30(27,28)13-6-8-17(24)16(11-13)23-19(25)12-5-7-14(21)15(10-12)22-20(26)18-4-3-9-29-18/h3-11,24H,2H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide?
N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 464.95 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 46665119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).