5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide

C20H21ClF3N3O2S2 — CID 11156102

IUPAC5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF3N3O2S2/c1-3-13(4-2)19(26-31(28,29)18-10-9-17(21)30-18)16-11-12-25-27(16)15-7-5-14(6-8-15)20(22,23)24/h5-13,19,26H,3-4H2,1-2H3
InChIKeyACDXMPQSFVRESB-UHFFFAOYSA-N
MW491.99 g/mol
LogP6.06
Rot. Bonds8

About 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide

5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide (PubChem CID 11156102) has the molecular formula C20H21ClF3N3O2S2 and a molecular weight of 491.99 g/mol. Its IUPAC name is 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide
PubChem CID11156102
Molecular FormulaC20H21ClF3N3O2S2
Molecular Weight491.99 g/mol
Exact Mass491.07
IUPAC Name5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide
SMILESCCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21ClF3N3O2S2/c1-3-13(4-2)19(26-31(28,29)18-10-9-17(21)30-18)16-11-12-25-27(16)15-7-5-14(6-8-15)20(22,23)24/h5-13,19,26H,3-4H2,1-2H3
InChIKeyACDXMPQSFVRESB-UHFFFAOYSA-N
XLogP6.06
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.99
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide (CID 11156102) is 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide is CCC(CC)C(NS(=O)(=O)c1ccc(Cl)s1)c1ccnn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide?
The InChIKey is ACDXMPQSFVRESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2S2/c1-3-13(4-2)19(26-31(28,29)18-10-9-17(21)30-18)16-11-12-25-27(16)15-7-5-14(6-8-15)20(22,23)24/h5-13,19,26H,3-4H2,1-2H3.
What are the key properties of 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide?
5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide has a molecular weight of 491.99 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-ethyl-1-[2-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]butyl]thiophene-2-sulfonamide is sourced from PubChem (CID 11156102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).