5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

C18H19ClFN5O2S2 — CID 130454787

IUPAC5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C18H19ClFN5O2S2/c1-21-13(7-12-5-3-2-4-6-12)10-22-16-9-15(20)17(8-14(16)19)29(26,27)25-18-23-11-24-28-18/h2-6,8-9,11,13,21-22H,7,10H2,1H3,(H,23,24,25)/t13-/m0/s1
InChIKeyAEZCDRTWBLVUDP-ZDUSSCGKSA-N
MW455.97 g/mol
LogP3.37
Rot. Bonds9

About 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (PubChem CID 130454787) has the molecular formula C18H19ClFN5O2S2 and a molecular weight of 455.97 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
PubChem CID130454787
Molecular FormulaC18H19ClFN5O2S2
Molecular Weight455.97 g/mol
Exact Mass455.07
IUPAC Name5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
SMILESCN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)Cc1ccccc1
InChIInChI=1S/C18H19ClFN5O2S2/c1-21-13(7-12-5-3-2-4-6-12)10-22-16-9-15(20)17(8-14(16)19)29(26,27)25-18-23-11-24-28-18/h2-6,8-9,11,13,21-22H,7,10H2,1H3,(H,23,24,25)/t13-/m0/s1
InChIKeyAEZCDRTWBLVUDP-ZDUSSCGKSA-N
XLogP3.37
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-4-[[3-(3-chlorophenyl)-2-(methylamino)propyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454906
5-chloro-2-fluoro-4-[[3-(3-fluorophenyl)-2-(methylamino)propyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 130454779
5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
CID 146629863
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856
5-chloro-4-[[5,5-dimethyl-2-(methylamino)hexyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454862
5-chloro-2-fluoro-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
4-[4-[[(2R)-azetidin-2-yl]methylamino]butylamino]-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129251826
5-chloro-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)-4-[2-(propan-2-ylamino)hexylamino]benzenesulfonamide
CID 130454876
tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
CID 170092063

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide (CID 130454787) is 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)Cc1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
The InChIKey is AEZCDRTWBLVUDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19ClFN5O2S2/c1-21-13(7-12-5-3-2-4-6-12)10-22-16-9-15(20)17(8-14(16)19)29(26,27)25-18-23-11-24-28-18/h2-6,8-9,11,13,21-22H,7,10H2,1H3,(H,23,24,25)/t13-/m0/s1.
What are the key properties of 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide has a molecular weight of 455.97 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 130454787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).