N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

C26H14Cl2F5N3O4S2 — CID 58132414

IUPACN-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H14Cl2F5N3O4S2/c27-17-10-20(41-23(17)28)42(39,40)35-25(38)22-21(15-2-1-7-34-24(15)37)16-8-13(26(31,32)33)4-6-19(16)36(22)11-12-3-5-14(29)9-18(12)30/h1-10H,11H2,(H,34,37)(H,35,38)
InChIKeyXWBHHTVMVALMRD-UHFFFAOYSA-N
MW662.45 g/mol
LogP6.83
Rot. Bonds6

About N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide

N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (PubChem CID 58132414) has the molecular formula C26H14Cl2F5N3O4S2 and a molecular weight of 662.45 g/mol. Its IUPAC name is N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.

Molecular Properties

Compound NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
PubChem CID58132414
Molecular FormulaC26H14Cl2F5N3O4S2
Molecular Weight662.45 g/mol
Exact Mass660.97
IUPAC NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F
InChIInChI=1S/C26H14Cl2F5N3O4S2/c27-17-10-20(41-23(17)28)42(39,40)35-25(38)22-21(15-2-1-7-34-24(15)37)16-8-13(26(31,32)33)4-6-19(16)36(22)11-12-3-5-14(29)9-18(12)30/h1-10H,11H2,(H,34,37)(H,35,38)
InChIKeyXWBHHTVMVALMRD-UHFFFAOYSA-N
XLogP6.83
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.45
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide (CID 58132414) is N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide.
What is the SMILES notation for N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The canonical SMILES for N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1c(-c2ccc[nH]c2=O)c2cc(C(F)(F)F)ccc2n1Cc1ccc(F)cc1F.
What is the InChIKey of N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
The InChIKey is XWBHHTVMVALMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Cl2F5N3O4S2/c27-17-10-20(41-23(17)28)42(39,40)35-25(38)22-21(15-2-1-7-34-24(15)37)16-8-13(26(31,32)33)4-6-19(16)36(22)11-12-3-5-14(29)9-18(12)30/h1-10H,11H2,(H,34,37)(H,35,38).
What are the key properties of N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide?
N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide has a molecular weight of 662.45 g/mol, XLogP of 6.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichlorothiophen-2-yl)sulfonyl-1-[(2,4-difluorophenyl)methyl]-3-(2-oxo-1H-pyridin-3-yl)-5-(trifluoromethyl)indole-2-carboxamide is sourced from PubChem (CID 58132414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).