N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

C24H25ClF3N7O2S — CID 90391365

IUPACN-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccnc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C24H25ClF3N7O2S/c25-18-8-16(31-22-32-21(29)33-34-22)7-17(24(26,27)28)20(18)15-1-2-30-19(6-15)38(36,37)35-23-9-12-3-13(10-23)5-14(4-12)11-23/h1-2,6-8,12-14,35H,3-5,9-11H2,(H4,29,31,32,33,34)
InChIKeyKNWPABIEYXOKDS-UHFFFAOYSA-N
MW568.03 g/mol
LogP5.11
Rot. Bonds6

About N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (PubChem CID 90391365) has the molecular formula C24H25ClF3N7O2S and a molecular weight of 568.03 g/mol. Its IUPAC name is N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
PubChem CID90391365
Molecular FormulaC24H25ClF3N7O2S
Molecular Weight568.03 g/mol
Exact Mass567.14
IUPAC NameN-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
SMILESNc1nc(Nc2cc(Cl)c(-c3ccnc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)c3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C24H25ClF3N7O2S/c25-18-8-16(31-22-32-21(29)33-34-22)7-17(24(26,27)28)20(18)15-1-2-30-19(6-15)38(36,37)35-23-9-12-3-13(10-23)5-14(4-12)11-23/h1-2,6-8,12-14,35H,3-5,9-11H2,(H4,29,31,32,33,34)
InChIKeyKNWPABIEYXOKDS-UHFFFAOYSA-N
XLogP5.11
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.03
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

CID 85472263
CID 85472263
CID 85472264
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CID 85472393
CID 85472393
CID 85472394
CID 85472394
CID 90390945
CID 90390945
CID 90391490
CID 90391490
CID 90398649
CID 90398649
CID 129044128
CID 129044128
CID 129044251
CID 129044251
CID 129044290
CID 129044290
CID 129044349
CID 129044349
CID 129044350
CID 129044350

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (CID 90391365) is N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is Nc1nc(Nc2cc(Cl)c(-c3ccnc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)c3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The InChIKey is KNWPABIEYXOKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7O2S/c25-18-8-16(31-22-32-21(29)33-34-22)7-17(24(26,27)28)20(18)15-1-2-30-19(6-15)38(36,37)35-23-9-12-3-13(10-23)5-14(4-12)11-23/h1-2,6-8,12-14,35H,3-5,9-11H2,(H4,29,31,32,33,34).
What are the key properties of N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide has a molecular weight of 568.03 g/mol, XLogP of 5.11, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 90391365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).