5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C19H18ClF2N3O3S2 — CID 175233043

IUPAC5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CCO)ccc1F
InChIInChI=1S/C19H18ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,6-11,24-26H,4-5H2,1H3/t11-/m0/s1
InChIKeyKLDBYLPKAGKMEU-NSHDSACASA-N
MW473.95 g/mol
LogP4.58
Rot. Bonds8

About 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 175233043) has the molecular formula C19H18ClF2N3O3S2 and a molecular weight of 473.95 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID175233043
Molecular FormulaC19H18ClF2N3O3S2
Molecular Weight473.95 g/mol
Exact Mass473.04
IUPAC Name5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESC[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CCO)ccc1F
InChIInChI=1S/C19H18ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,6-11,24-26H,4-5H2,1H3/t11-/m0/s1
InChIKeyKLDBYLPKAGKMEU-NSHDSACASA-N
XLogP4.58
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.95
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-fluoro-4-[1-[2-fluoro-5-(2-oxoethyl)phenyl]ethylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585789
4-[[(1S)-1-[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]ethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;formic acid
CID 134585936
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(oxetan-3-yloxy)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585354
5-chloro-4-[[(1S)-1-(3,5-difluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585563
5-chloro-4-[[(1R)-1-[3-[(dimethylamino)methyl]phenyl]ethyl]amino]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585411
4-[[5-[2-(azetidin-1-yl)ethyl]-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 134585454
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-6-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-N-(1,3-thiazol-4-yl)pyridine-3-sulfonamide
CID 146430499
4-[[5-(azetidin-1-ylmethyl)-2-fluorophenyl]methylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 155562317
2,4-difluoro-5-methyl-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 118121063
[5-chloro-4-[1-[5-(difluoromethoxy)-2-fluorophenyl]ethylamino]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)carbamic acid
CID 134586258
2-chloro-N-[(1S)-1-(3-chloro-2-fluorophenyl)ethyl]-5-fluoro-4-(1,3-thiazol-4-ylmethylsulfonyl)aniline
CID 160903451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 175233043) is 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CCO)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is KLDBYLPKAGKMEU-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClF2N3O3S2/c1-11(13-6-12(4-5-26)2-3-15(13)21)24-17-8-16(22)18(7-14(17)20)30(27,28)25-19-9-29-10-23-19/h2-3,6-11,24-26H,4-5H2,1H3/t11-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 473.95 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(1S)-1-[2-fluoro-5-(2-hydroxyethyl)phenyl]ethyl]amino]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 175233043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).