N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide

C22H22FN3O3S2 — CID 71738243

IUPACN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide
SMILESCN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C22H22FN3O3S2/c1-26(10-3-6-21-20-8-7-17(23)13-22(20)29-24-21)14-16-4-2-5-18(12-16)25-31(27,28)19-9-11-30-15-19/h2,4-5,7-9,11-13,15,25H,3,6,10,14H2,1H3
InChIKeyMILXNRDKSAUGAF-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.89
Rot. Bonds9

About N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide

N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide (PubChem CID 71738243) has the molecular formula C22H22FN3O3S2 and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide
PubChem CID71738243
Molecular FormulaC22H22FN3O3S2
Molecular Weight459.57 g/mol
Exact Mass459.11
IUPAC NameN-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide
SMILESCN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccsc2)c1
InChIInChI=1S/C22H22FN3O3S2/c1-26(10-3-6-21-20-8-7-17(23)13-22(20)29-24-21)14-16-4-2-5-18(12-16)25-31(27,28)19-9-11-30-15-19/h2,4-5,7-9,11-13,15,25H,3,6,10,14H2,1H3
InChIKeyMILXNRDKSAUGAF-UHFFFAOYSA-N
XLogP4.89
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]benzenesulfonamide
CID 71738088
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propylamino]methyl]phenyl]naphthalene-1-sulfonamide
CID 71737938
N-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]piperidin-1-amine
CID 13319887
N-benzyl-3-(5,6-dimethoxy-1,2-benzoxazol-3-yl)-N-methylpropan-1-amine;oxalic acid
CID 19826068
2-chloro-N-[3-[(dimethylamino)methyl]phenyl]pyrimidine-5-sulfonamide
CID 61053276
3-[3-(azepan-1-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 13319879
4-fluoro-N-[3-[(4-fluorophenyl)methoxymethyl]phenyl]benzenesulfonamide
CID 1490745
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 33231642
N-[3-(aminomethyl)phenyl]-3-fluorobenzenesulfonamide
CID 16778006
N-[3-[(dimethylamino)methyl]phenyl]-1,3-thiazole-5-sulfonamide
CID 140565096
N-[1-[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl]pyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 71151352
3-[(3-fluoro-4-methylphenyl)sulfonylamino]-N-methyl-N-(thiophen-3-ylmethyl)benzamide
CID 18117406

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide?
The IUPAC name of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide (CID 71738243) is N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide.
What is the SMILES notation for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide?
The canonical SMILES for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide is CN(CCCc1noc2cc(F)ccc12)Cc1cccc(NS(=O)(=O)c2ccsc2)c1.
What is the InChIKey of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide?
The InChIKey is MILXNRDKSAUGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O3S2/c1-26(10-3-6-21-20-8-7-17(23)13-22(20)29-24-21)14-16-4-2-5-18(12-16)25-31(27,28)19-9-11-30-15-19/h2,4-5,7-9,11-13,15,25H,3,6,10,14H2,1H3.
What are the key properties of N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide?
N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(6-fluoro-1,2-benzoxazol-3-yl)propyl-methylamino]methyl]phenyl]thiophene-3-sulfonamide is sourced from PubChem (CID 71738243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).