3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide

C19H17ClFN3O3S2 — CID 146996521

IUPAC3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide
SMILESCc1ncsc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H17ClFN3O3S2/c1-12-19(28-11-23-12)7-6-18(25)13-2-3-14(22-9-13)10-24-29(26,27)15-4-5-17(21)16(20)8-15/h2-5,8-9,11,24H,6-7,10H2,1H3
InChIKeyAREUOBSTGZERRV-UHFFFAOYSA-N
MW453.95 g/mol
LogP3.93
Rot. Bonds8

About 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide

3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide (PubChem CID 146996521) has the molecular formula C19H17ClFN3O3S2 and a molecular weight of 453.95 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide
PubChem CID146996521
Molecular FormulaC19H17ClFN3O3S2
Molecular Weight453.95 g/mol
Exact Mass453.04
IUPAC Name3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide
SMILESCc1ncsc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1
InChIInChI=1S/C19H17ClFN3O3S2/c1-12-19(28-11-23-12)7-6-18(25)13-2-3-14(22-9-13)10-24-29(26,27)15-4-5-17(21)16(20)8-15/h2-5,8-9,11,24H,6-7,10H2,1H3
InChIKeyAREUOBSTGZERRV-UHFFFAOYSA-N
XLogP3.93
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US9963434, Table 12.5
CID 117977757
US9963434, Table 12.13
CID 117977800
US9963434, Table 12.121
CID 117977787
US9963434, Table 12.168
CID 117991962
4-acetyl-N-(2-(2-(pyridin-3-yl)thiazol-4-yl)ethyl)benzenesulfonamide
CID 7119064
6-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]-2-oxoethyl]sulfanyl-N-(4-fluorophenyl)pyridine-3-carboxamide
CID 91937323
US9963434, Table 12.17
CID 117977558
US9963434, Table 12.63
CID 117977595
US9963434, Table 12.53
CID 117977682
US9963434, Table 12.16
CID 117977683
US9963434, Table 12.145
CID 117977709
US9963434, Table 12.151
CID 117977711

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide (CID 146996521) is 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide is Cc1ncsc1CCC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)nc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is AREUOBSTGZERRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O3S2/c1-12-19(28-11-23-12)7-6-18(25)13-2-3-14(22-9-13)10-24-29(26,27)15-4-5-17(21)16(20)8-15/h2-5,8-9,11,24H,6-7,10H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide?
3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 453.95 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[5-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-2-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 146996521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).