4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide

C25H21ClF2N2O3S2 — CID 11504753

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide
SMILESCc1nc(C(c2ccccc2)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO
InChIInChI=1S/C25H21ClF2N2O3S2/c1-16-23(13-14-31)34-25(29-16)24(17-5-3-2-4-6-17)30(22-15-19(27)9-12-21(22)28)35(32,33)20-10-7-18(26)8-11-20/h2-12,15,24,31H,13-14H2,1H3
InChIKeyMFQPIJFDSSAOOS-UHFFFAOYSA-N
MW535.04 g/mol
LogP5.90
Rot. Bonds8

About 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide

4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide (PubChem CID 11504753) has the molecular formula C25H21ClF2N2O3S2 and a molecular weight of 535.04 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide
PubChem CID11504753
Molecular FormulaC25H21ClF2N2O3S2
Molecular Weight535.04 g/mol
Exact Mass534.07
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide
SMILESCc1nc(C(c2ccccc2)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO
InChIInChI=1S/C25H21ClF2N2O3S2/c1-16-23(13-14-31)34-25(29-16)24(17-5-3-2-4-6-17)30(22-15-19(27)9-12-21(22)28)35(32,33)20-10-7-18(26)8-11-20/h2-12,15,24,31H,13-14H2,1H3
InChIKeyMFQPIJFDSSAOOS-UHFFFAOYSA-N
XLogP5.90
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide (CID 11504753) is 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide is Cc1nc(C(c2ccccc2)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide?
The InChIKey is MFQPIJFDSSAOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF2N2O3S2/c1-16-23(13-14-31)34-25(29-16)24(17-5-3-2-4-6-17)30(22-15-19(27)9-12-21(22)28)35(32,33)20-10-7-18(26)8-11-20/h2-12,15,24,31H,13-14H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide has a molecular weight of 535.04 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,5-difluorophenyl)-N-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]-phenylmethyl]benzenesulfonamide is sourced from PubChem (CID 11504753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).