N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride

C20H22ClFN2O4S — CID 66892948

IUPACN-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)Nc2cc(O[C@H]3CCNC[C@@H]3F)c3occc3c2)c1.Cl
InChIInChI=1S/C20H21FN2O4S.ClH/c1-13-3-2-4-16(9-13)28(24,25)23-15-10-14-6-8-26-20(14)19(11-15)27-18-5-7-22-12-17(18)21;/h2-4,6,8-11,17-18,22-23H,5,7,12H2,1H3;1H/t17-,18-;/m0./s1
InChIKeySDWJAYDJHRKFKQ-APTPAJQOSA-N
MW440.92 g/mol
LogP4.04
Rot. Bonds5

About N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride

N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride (PubChem CID 66892948) has the molecular formula C20H22ClFN2O4S and a molecular weight of 440.92 g/mol. Its IUPAC name is N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride
PubChem CID66892948
Molecular FormulaC20H22ClFN2O4S
Molecular Weight440.92 g/mol
Exact Mass440.10
IUPAC NameN-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride
SMILESCc1cccc(S(=O)(=O)Nc2cc(O[C@H]3CCNC[C@@H]3F)c3occc3c2)c1.Cl
InChIInChI=1S/C20H21FN2O4S.ClH/c1-13-3-2-4-16(9-13)28(24,25)23-15-10-14-6-8-26-20(14)19(11-15)27-18-5-7-22-12-17(18)21;/h2-4,6,8-11,17-18,22-23H,5,7,12H2,1H3;1H/t17-,18-;/m0./s1
InChIKeySDWJAYDJHRKFKQ-APTPAJQOSA-N
XLogP4.04
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[7-[(3R,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893612
2-methoxy-6-methyl-N-(7-piperidin-4-yloxy-1-benzofuran-5-yl)benzenesulfonamide
CID 68855492
2-methoxy-5-methyl-N-[7-[(2-methylpiperazin-1-yl)methyl]-1-benzofuran-5-yl]benzenesulfonamide;dihydrochloride
CID 131728389
3-methyl-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 55202262
3-[(3-methylphenyl)sulfamoyl]-N-piperidin-3-ylbenzamide;hydrochloride
CID 119424807
4-bromo-N-(7-piperazin-1-yl-1-benzofuran-5-yl)benzenesulfonamide;hydrochloride
CID 141059713
N-[4-[4-[(3S,4R)-3-fluoropiperidin-4-yl]oxy-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]-4-methylpyridine-2-sulfonamide
CID 164580892
N-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide
CID 110872378
N-(2-methylphenyl)-7-(piperidin-4-ylmethyl)-1-benzofuran-5-sulfonamide
CID 66893953
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
3-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79043800
N-[7-[(3-aminopyrrolidin-1-yl)methyl]-1-benzofuran-5-yl]-2-methoxy-5-methylbenzenesulfonamide;hydrochloride
CID 66893978

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride (CID 66892948) is N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride is Cc1cccc(S(=O)(=O)Nc2cc(O[C@H]3CCNC[C@@H]3F)c3occc3c2)c1.Cl.
What is the InChIKey of N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride?
The InChIKey is SDWJAYDJHRKFKQ-APTPAJQOSA-N. The full InChI is InChI=1S/C20H21FN2O4S.ClH/c1-13-3-2-4-16(9-13)28(24,25)23-15-10-14-6-8-26-20(14)19(11-15)27-18-5-7-22-12-17(18)21;/h2-4,6,8-11,17-18,22-23H,5,7,12H2,1H3;1H/t17-,18-;/m0./s1.
What are the key properties of N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride?
N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride has a molecular weight of 440.92 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(3S,4S)-3-fluoropiperidin-4-yl]oxy-1-benzofuran-5-yl]-3-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 66892948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).