4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide

C16H14ClFN4O2S2 — CID 134602271

IUPAC4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H14ClFN4O2S2/c17-11-8-14(26(23,24)22-16-20-6-7-25-16)12(18)9-13(11)21-15(19)10-4-2-1-3-5-10/h1-9,15,21H,19H2,(H,20,22)/t15-/m1/s1
InChIKeyOFQHJDDWHJUNNC-OAHLLOKOSA-N
MW412.90 g/mol
LogP3.81
Rot. Bonds6

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

4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134602271) has the molecular formula C16H14ClFN4O2S2 and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134602271
Molecular FormulaC16H14ClFN4O2S2
Molecular Weight412.90 g/mol
Exact Mass412.02
IUPAC Name4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESN[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1
InChIInChI=1S/C16H14ClFN4O2S2/c17-11-8-14(26(23,24)22-16-20-6-7-25-16)12(18)9-13(11)21-15(19)10-4-2-1-3-5-10/h1-9,15,21H,19H2,(H,20,22)/t15-/m1/s1
InChIKeyOFQHJDDWHJUNNC-OAHLLOKOSA-N
XLogP3.81
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-fluoro-4-[(1-phenyl-2-pyrrolidin-1-ylethyl)amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585370
4-[[(R)-amino(phenyl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602272
4-[[2-(azetidin-1-yl)-1-phenylethyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 134586055
5-chloro-2-fluoro-4-[1-(2-fluorophenyl)propylamino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585308
5-chloro-4-[[(1S)-1-(5-chloro-2-fluorophenyl)ethyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134586213
5-chloro-2-fluoro-4-[[(1S)-2-(3-fluoroazetidin-1-yl)-1-phenylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 134585227
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
4-[[(R)-amino-(2-fluorophenyl)methyl]amino]-5-chloro-N-(5-chloro-1,3-thiazol-2-yl)-2-fluorobenzenesulfonamide
CID 134602461
4-[(R)-amino-(2,6-difluorophenyl)methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602299
5-chloro-2-fluoro-4-[[(1R)-1-isoquinolin-8-ylethyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134585183
4-[[(R)-amino(pyridin-2-yl)methyl]amino]-3-chloro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134602241
4-[[(7S)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[[(7R)-8-amino-7-hydroxyoctyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 159627078

Frequently Asked Questions

What is the IUPAC name of 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134602271) is 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is N[C@H](Nc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl)c1ccccc1.
What is the InChIKey of 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is OFQHJDDWHJUNNC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H14ClFN4O2S2/c17-11-8-14(26(23,24)22-16-20-6-7-25-16)12(18)9-13(11)21-15(19)10-4-2-1-3-5-10/h1-9,15,21H,19H2,(H,20,22)/t15-/m1/s1.
What are the key properties of 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 412.90 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(R)-amino(phenyl)methyl]amino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134602271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).