N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide

C21H18ClF3N4O4S — CID 134393583

IUPACN-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(COCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c22-18-16(19(30)28-34(31,32)15-4-2-1-3-5-15)6-7-17(26-18)29-11-8-14(27-29)12-33-13-20(9-10-20)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,28,30)
InChIKeyWUZUCNQEFJKXCM-UHFFFAOYSA-N
MW514.91 g/mol
LogP3.90
Rot. Bonds8

About N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide

N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide (PubChem CID 134393583) has the molecular formula C21H18ClF3N4O4S and a molecular weight of 514.91 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide
PubChem CID134393583
Molecular FormulaC21H18ClF3N4O4S
Molecular Weight514.91 g/mol
Exact Mass514.07
IUPAC NameN-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(COCC3(C(F)(F)F)CC3)n2)nc1Cl
InChIInChI=1S/C21H18ClF3N4O4S/c22-18-16(19(30)28-34(31,32)15-4-2-1-3-5-15)6-7-17(26-18)29-11-8-14(27-29)12-33-13-20(9-10-20)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,28,30)
InChIKeyWUZUCNQEFJKXCM-UHFFFAOYSA-N
XLogP3.90
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide (CID 134393583) is N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(COCC3(C(F)(F)F)CC3)n2)nc1Cl.
What is the InChIKey of N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide?
The InChIKey is WUZUCNQEFJKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S/c22-18-16(19(30)28-34(31,32)15-4-2-1-3-5-15)6-7-17(26-18)29-11-8-14(27-29)12-33-13-20(9-10-20)21(23,24)25/h1-8,11H,9-10,12-13H2,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide?
N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide has a molecular weight of 514.91 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-chloro-6-[3-[[1-(trifluoromethyl)cyclopropyl]methoxymethyl]pyrazol-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 134393583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).