6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide

C19H24ClFN6O3S — CID 164916693

IUPAC6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc(Cl)ccc1S(=O)(=O)N[C@H](C1=NNN(C)N1)[C@H](C)c1c(F)ccc(C)c1C
InChIInChI=1S/C19H24ClFN6O3S/c1-10-6-7-13(21)16(11(10)2)12(3)17(18-23-26-27(4)24-18)25-31(28,29)14-8-9-15(20)22-19(14)30-5/h6-9,12,17,25-26H,1-5H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyCDVMITGUTKCNQS-PXAZEXFGSA-N
MW470.96 g/mol
LogP2.22
Rot. Bonds7

About 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide

6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164916693) has the molecular formula C19H24ClFN6O3S and a molecular weight of 470.96 g/mol. Its IUPAC name is 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164916693
Molecular FormulaC19H24ClFN6O3S
Molecular Weight470.96 g/mol
Exact Mass470.13
IUPAC Name6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1nc(Cl)ccc1S(=O)(=O)N[C@H](C1=NNN(C)N1)[C@H](C)c1c(F)ccc(C)c1C
InChIInChI=1S/C19H24ClFN6O3S/c1-10-6-7-13(21)16(11(10)2)12(3)17(18-23-26-27(4)24-18)25-31(28,29)14-8-9-15(20)22-19(14)30-5/h6-9,12,17,25-26H,1-5H3,(H,23,24)/t12-,17+/m1/s1
InChIKeyCDVMITGUTKCNQS-PXAZEXFGSA-N
XLogP2.22
TPSA107.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide (CID 164916693) is 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide is COc1nc(Cl)ccc1S(=O)(=O)N[C@H](C1=NNN(C)N1)[C@H](C)c1c(F)ccc(C)c1C.
What is the InChIKey of 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is CDVMITGUTKCNQS-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H24ClFN6O3S/c1-10-6-7-13(21)16(11(10)2)12(3)17(18-23-26-27(4)24-18)25-31(28,29)14-8-9-15(20)22-19(14)30-5/h6-9,12,17,25-26H,1-5H3,(H,23,24)/t12-,17+/m1/s1.
What are the key properties of 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide?
6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 470.96 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-methyl-1,3-dihydrotetrazol-5-yl)propyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164916693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).