N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide

C21H18ClF2NO3S — CID 146335155

IUPACN-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=C(C(=O)NS(=O)(=O)c2ccccc2Cl)C=C(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H18ClF2NO3S/c1-2-13-7-8-14(15-9-16(23)12-17(24)10-15)11-18(13)21(26)25-29(27,28)20-6-4-3-5-19(20)22/h3-6,9-12H,2,7-8H2,1H3,(H,25,26)
InChIKeyBPKKYCAPQRZPLW-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.01
Rot. Bonds5

About N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide

N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 146335155) has the molecular formula C21H18ClF2NO3S and a molecular weight of 437.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide
PubChem CID146335155
Molecular FormulaC21H18ClF2NO3S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC NameN-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide
SMILESCCC1=C(C(=O)NS(=O)(=O)c2ccccc2Cl)C=C(c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C21H18ClF2NO3S/c1-2-13-7-8-14(15-9-16(23)12-17(24)10-15)11-18(13)21(26)25-29(27,28)20-6-4-3-5-19(20)22/h3-6,9-12H,2,7-8H2,1H3,(H,25,26)
InChIKeyBPKKYCAPQRZPLW-UHFFFAOYSA-N
XLogP5.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide (CID 146335155) is N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide is CCC1=C(C(=O)NS(=O)(=O)c2ccccc2Cl)C=C(c2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BPKKYCAPQRZPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO3S/c1-2-13-7-8-14(15-9-16(23)12-17(24)10-15)11-18(13)21(26)25-29(27,28)20-6-4-3-5-19(20)22/h3-6,9-12H,2,7-8H2,1H3,(H,25,26).
What are the key properties of N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide?
N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 437.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)-2-ethylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 146335155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).