2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid

C19H28ClFN6O4S2 — CID 146629863

IUPAC2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
SMILESC[C@@H](N)C(CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)CC(C)(C)CNCC(=O)O
InChIInChI=1S/C19H28ClFN6O4S2/c1-11(22)12(6-19(2,3)9-23-8-17(28)29)7-24-15-5-14(21)16(4-13(15)20)33(30,31)27-18-25-10-26-32-18/h4-5,10-12,23-24H,6-9,22H2,1-3H3,(H,28,29)(H,25,26,27)/t11-,12?/m1/s1
InChIKeyLBSVMSFMRFADCZ-JHJMLUEUSA-N
MW523.06 g/mol
LogP2.60
Rot. Bonds13

About 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid

2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid (PubChem CID 146629863) has the molecular formula C19H28ClFN6O4S2 and a molecular weight of 523.06 g/mol. Its IUPAC name is 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
PubChem CID146629863
Molecular FormulaC19H28ClFN6O4S2
Molecular Weight523.06 g/mol
Exact Mass522.13
IUPAC Name2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid
SMILESC[C@@H](N)C(CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)CC(C)(C)CNCC(=O)O
InChIInChI=1S/C19H28ClFN6O4S2/c1-11(22)12(6-19(2,3)9-23-8-17(28)29)7-24-15-5-14(21)16(4-13(15)20)33(30,31)27-18-25-10-26-32-18/h4-5,10-12,23-24H,6-9,22H2,1-3H3,(H,28,29)(H,25,26,27)/t11-,12?/m1/s1
InChIKeyLBSVMSFMRFADCZ-JHJMLUEUSA-N
XLogP2.60
TPSA159.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.06
LogP ≤ 52.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid with MolForge

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Related Compounds

4-(8-aminooctylamino)-5-chloro-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 158367208
5-chloro-2-fluoro-4-[[(2S)-2-(methylamino)-3-phenylpropyl]amino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 130454787
5-chloro-2-fluoro-4-[4-(hydroxyamino)butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258417
5-chloro-2-fluoro-4-[4-[2-(propylamino)ethylamino]butylamino]-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 129258459
tert-butyl N-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenyl]-N-hydroxycarbamate
CID 170092063
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-4-(2-piperidin-2-ylethylamino)-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 134477090
4-[4-[[(2S)-2-aminopropyl]amino]butylamino]-5-chloro-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 129251791
4-[[(2S,3R)-3-amino-2-[(1-aminocyclobutyl)methyl]butyl]amino]-5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)benzenesulfonamide
CID 146629959
5-chloro-4-[[4,4-dimethyl-2-(methylamino)pentyl]amino]-2-fluoro-N-(5-fluoro-1,3-thiazol-2-yl)benzenesulfonamide
CID 130454856
2-[3-[2-[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)phenoxy]phenyl]propylamino]acetamide
CID 123250626
5-chloro-4-[(5,6-dichloro-3,3-dimethyl-2H-indol-1-yl)methyl]-2-fluoro-N-(1,2,4-thiadiazol-5-yl)benzenesulfonamide
CID 145181859

Frequently Asked Questions

What is the IUPAC name of 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid?
The IUPAC name of 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) is 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid.
What is the SMILES notation for 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid?
The canonical SMILES for 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid is C[C@@H](N)C(CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)CC(C)(C)CNCC(=O)O.
What is the InChIKey of 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid?
The InChIKey is LBSVMSFMRFADCZ-JHJMLUEUSA-N. The full InChI is InChI=1S/C19H28ClFN6O4S2/c1-11(22)12(6-19(2,3)9-23-8-17(28)29)7-24-15-5-14(21)16(4-13(15)20)33(30,31)27-18-25-10-26-32-18/h4-5,10-12,23-24H,6-9,22H2,1-3H3,(H,28,29)(H,25,26,27)/t11-,12?/m1/s1.
What are the key properties of 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid?
2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid has a molecular weight of 523.06 g/mol, XLogP of 2.60, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5R)-5-amino-4-[[2-chloro-5-fluoro-4-(1,2,4-thiadiazol-5-ylsulfamoyl)anilino]methyl]-2,2-dimethylhexyl]amino]acetic acid is sourced from PubChem (CID 146629863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).