3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide

C37H40F2N4O4S2 — CID 158313453

IUPAC3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(CCc3ccc(F)cc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O2S.C18H21FN2O2S/c1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)21-24(22,23)16-9-6-14(17(20)12-16)5-2-13-3-7-15(19)8-4-13/h2-7,11,22H,8-10,12H2,1H3;3-4,6-9,12,21H,2,5,10-11,20H2,1H3
InChIKeyGNYRKAXYSRFFCW-UHFFFAOYSA-N
MW706.88 g/mol
LogP6.23
Rot. Bonds11

About 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide

3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide (PubChem CID 158313453) has the molecular formula C37H40F2N4O4S2 and a molecular weight of 706.88 g/mol. Its IUPAC name is 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide.

Molecular Properties

Compound Name3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide
PubChem CID158313453
Molecular FormulaC37H40F2N4O4S2
Molecular Weight706.88 g/mol
Exact Mass706.25
IUPAC Name3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide
SMILESCC1(NS(=O)(=O)c2ccc(CCc3ccc(F)cc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1
InChIInChI=1S/C19H19FN2O2S.C18H21FN2O2S/c1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)21-24(22,23)16-9-6-14(17(20)12-16)5-2-13-3-7-15(19)8-4-13/h2-7,11,22H,8-10,12H2,1H3;3-4,6-9,12,21H,2,5,10-11,20H2,1H3
InChIKeyGNYRKAXYSRFFCW-UHFFFAOYSA-N
XLogP6.23
TPSA130.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.88
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide with MolForge

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Related Compounds

CID 159432702
CID 159432702
4-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 47377345
2-[4-[(1-methylcyclopropyl)sulfamoyl]phenyl]ethanethioamide
CID 113485518
2-amino-5-fluoro-N-(1-methylcyclopentyl)benzenesulfonamide
CID 61364584
3-(4-fluorobenzoyl)-N-(1-methylcyclopropyl)-1H-indole-6-sulfonamide
CID 121415969
N-(4-methyloxan-4-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 138044685
N-(1-methylcyclopropyl)-2-oxobenzimidazole-5-sulfonamide
CID 121415915
3-chloro-4-(methylaminomethyl)-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 107091667
3-(aminomethyl)-4-fluoro-5-methyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 113486198
N-[2-(4-fluorophenyl)ethyl]-3,4-dihydro-2H-chromene-6-sulfonamide
CID 110705619
3-amino-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-fluorobenzenesulfonamide
CID 107162958
3-amino-5-fluoro-4-methoxy-N-(4-methyloxan-4-yl)benzenesulfonamide
CID 114626197

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide?
The IUPAC name of 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide (CID 158313453) is 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide.
What is the SMILES notation for 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide?
The canonical SMILES for 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide is CC1(NS(=O)(=O)c2ccc(CCc3ccc(F)cc3)c(N)c2)CC1.CC1(NS(=O)(=O)c2ccc3c(c2)CN=C3Cc2ccc(F)cc2)CC1.
What is the InChIKey of 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide?
The InChIKey is GNYRKAXYSRFFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S.C18H21FN2O2S/c1-19(8-9-19)22-25(23,24)16-6-7-17-14(11-16)12-21-18(17)10-13-2-4-15(20)5-3-13;1-18(10-11-18)21-24(22,23)16-9-6-14(17(20)12-16)5-2-13-3-7-15(19)8-4-13/h2-7,11,22H,8-10,12H2,1H3;3-4,6-9,12,21H,2,5,10-11,20H2,1H3.
What are the key properties of 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide?
3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide has a molecular weight of 706.88 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(4-fluorophenyl)ethyl]-N-(1-methylcyclopropyl)benzenesulfonamide;1-[(4-fluorophenyl)methyl]-N-(1-methylcyclopropyl)-3H-isoindole-5-sulfonamide is sourced from PubChem (CID 158313453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).