N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide

C21H23ClFN3O3S2 — CID 167488725

IUPACN-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2nc3cccc(Cl)c3s2)c(F)c1
InChIInChI=1S/C21H23ClFN3O3S2/c1-26(2)17-8-3-4-9-18(17)29-13-10-11-19(15(23)12-13)31(27,28)25-21-24-16-7-5-6-14(22)20(16)30-21/h5-7,10-12,17-18H,3-4,8-9H2,1-2H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyDLDIMSGSTFJQMP-ROUUACIJSA-N
MW484.02 g/mol
LogP5.14
Rot. Bonds6

About N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide

N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide (PubChem CID 167488725) has the molecular formula C21H23ClFN3O3S2 and a molecular weight of 484.02 g/mol. Its IUPAC name is N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
PubChem CID167488725
Molecular FormulaC21H23ClFN3O3S2
Molecular Weight484.02 g/mol
Exact Mass483.09
IUPAC NameN-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide
SMILESCN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2nc3cccc(Cl)c3s2)c(F)c1
InChIInChI=1S/C21H23ClFN3O3S2/c1-26(2)17-8-3-4-9-18(17)29-13-10-11-19(15(23)12-13)31(27,28)25-21-24-16-7-5-6-14(22)20(16)30-21/h5-7,10-12,17-18H,3-4,8-9H2,1-2H3,(H,24,25)/t17-,18-/m0/s1
InChIKeyDLDIMSGSTFJQMP-ROUUACIJSA-N
XLogP5.14
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134438256
4-[[(1S,2S)-2-(dimethylamino)cyclohexyl]amino]-2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide;formic acid
CID 175859011
7-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 14988135
N-(7-chloro-1,3-benzothiazol-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 55140262
5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-4-[(2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 134429706
7-chloro-N-(3-chloro-4-fluorophenyl)-1,3-benzothiazol-2-amine
CID 43306199
7-chloro-N-(2,3,5,6-tetrafluorophenyl)-1,3-benzothiazol-2-amine
CID 107645443
5-chloro-4-[[(1S,2S)-2-(dimethylamino)cycloheptyl]amino]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide;formic acid
CID 146472142
2-[(7-chloro-1,3-benzothiazol-2-yl)amino]-N,N-dimethylacetamide
CID 43311080
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,4-difluorobenzenesulfonamide
CID 3748114
trans-(1R,2R)-2-(4-chloro-3-fluorophenoxy)cyclohexan-1-ol
CID 102732681
7-chloro-N-(2,3-dimethylcyclopentyl)-1,3-benzothiazol-2-amine
CID 64922438

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The IUPAC name of N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide (CID 167488725) is N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide is CN(C)[C@H]1CCCC[C@@H]1Oc1ccc(S(=O)(=O)Nc2nc3cccc(Cl)c3s2)c(F)c1.
What is the InChIKey of N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
The InChIKey is DLDIMSGSTFJQMP-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23ClFN3O3S2/c1-26(2)17-8-3-4-9-18(17)29-13-10-11-19(15(23)12-13)31(27,28)25-21-24-16-7-5-6-14(22)20(16)30-21/h5-7,10-12,17-18H,3-4,8-9H2,1-2H3,(H,24,25)/t17-,18-/m0/s1.
What are the key properties of N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide?
N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1,3-benzothiazol-2-yl)-4-[(1S,2S)-2-(dimethylamino)cyclohexyl]oxy-2-fluorobenzenesulfonamide is sourced from PubChem (CID 167488725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).