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

C21H21ClF2N2O3S2 — CID 90988651

IUPAC4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
SMILESCc1nc(CCCN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO
InChIInChI=1S/C21H21ClF2N2O3S2/c1-14-20(10-12-27)30-21(25-14)3-2-11-26(19-13-16(23)6-9-18(19)24)31(28,29)17-7-4-15(22)5-8-17/h4-9,13,27H,2-3,10-12H2,1H3
InChIKeyYHKHHOWZKRSVNB-UHFFFAOYSA-N
MW486.99 g/mol
LogP4.75
Rot. Bonds9

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

4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide (PubChem CID 90988651) has the molecular formula C21H21ClF2N2O3S2 and a molecular weight of 486.99 g/mol. Its IUPAC name is 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
PubChem CID90988651
Molecular FormulaC21H21ClF2N2O3S2
Molecular Weight486.99 g/mol
Exact Mass486.07
IUPAC Name4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide
SMILESCc1nc(CCCN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO
InChIInChI=1S/C21H21ClF2N2O3S2/c1-14-20(10-12-27)30-21(25-14)3-2-11-26(19-13-16(23)6-9-18(19)24)31(28,29)17-7-4-15(22)5-8-17/h4-9,13,27H,2-3,10-12H2,1H3
InChIKeyYHKHHOWZKRSVNB-UHFFFAOYSA-N
XLogP4.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R)-4-bromopentyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70088605
4-chloro-N-(2,5-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 57031982
N-[(3R)-3-bromobutyl]-4-chloro-N-(5-chloro-2-fluorophenyl)benzenesulfonamide
CID 70091590
4-chloro-N-(2,5-difluorophenyl)-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 22275591
2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetic acid
CID 50892863
4-chloro-N-(2,5-difluorophenyl)-N-[1-[2-(hydroxymethyl)-4-methylphenyl]ethyl]benzenesulfonamide
CID 23401919
ethyl 2-(N-(4-chlorophenyl)sulfonyl-2,4-difluoroanilino)acetate
CID 50892875
4-chloro-N-(2,5-difluorophenyl)-N-[1-[5-[[ethyl(pyridin-2-yl)amino]methyl]-4-methyl-1,3-thiazol-2-yl]ethyl]benzenesulfonamide
CID 91615012
2-(N-(4-chlorophenyl)sulfonyl-3-fluoroanilino)acetic acid
CID 50890513
4-chloro-N-(5-chloro-2-fluorophenyl)-N-[(2R)-2-hydroxy-3-methylbutyl]benzenesulfonamide
CID 139932053
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
N-[(2R)-4-bromobutan-2-yl]-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 54340799

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide (CID 90988651) is 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide is Cc1nc(CCCN(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)sc1CCO.
What is the InChIKey of 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
The InChIKey is YHKHHOWZKRSVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N2O3S2/c1-14-20(10-12-27)30-21(25-14)3-2-11-26(19-13-16(23)6-9-18(19)24)31(28,29)17-7-4-15(22)5-8-17/h4-9,13,27H,2-3,10-12H2,1H3.
What are the key properties of 4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide?
4-chloro-N-(2,5-difluorophenyl)-N-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide has a molecular weight of 486.99 g/mol, XLogP of 4.75, 9 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-[3-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 90988651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).