1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole

C22H25FN2O2S — CID 143603060

IUPAC1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole
SMILESCN1CCCC(Cc2cc(F)cc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O2S/c1-24-11-5-6-17(9-12-24)14-18-15-19(23)16-22-21(18)10-13-25(22)28(26,27)20-7-3-2-4-8-20/h2-4,7-8,10,13,15-17H,5-6,9,11-12,14H2,1H3
InChIKeyGQXGBCOUGLWTCB-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.29
Rot. Bonds4

About 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole

1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole (PubChem CID 143603060) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole
PubChem CID143603060
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole
SMILESCN1CCCC(Cc2cc(F)cc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H25FN2O2S/c1-24-11-5-6-17(9-12-24)14-18-15-19(23)16-22-21(18)10-13-25(22)28(26,27)20-7-3-2-4-8-20/h2-4,7-8,10,13,15-17H,5-6,9,11-12,14H2,1H3
InChIKeyGQXGBCOUGLWTCB-UHFFFAOYSA-N
XLogP4.29
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)sulfonyl-4-[(4-methylpiperazin-1-yl)methyl]indole
CID 24965682
1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196
1-(benzenesulfonyl)-6-fluoroindole-4-carbaldehyde
CID 86618242
[(2R)-1-[[1-(benzenesulfonyl)indol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 24775577
N-(cyclopropylmethyl)-1-(4-fluorophenyl)sulfonyl-N-(1-methylpiperidin-4-yl)indol-4-amine
CID 25222495
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole
CID 10108884
4-benzyl-1-methylazepane
CID 123177845
1-(benzenesulfonyl)-4-(chloromethyl)indole
CID 118141510
[1-[[1-[3-(trifluoromethyl)phenyl]sulfonylindol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 70843107
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
[1-(benzenesulfonyl)indol-4-yl]methanamine;hydrochloride
CID 68718223
N-[3-(5-fluoroindol-1-yl)sulfonylphenyl]-1-methylpiperidin-4-amine
CID 15950371

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole (CID 143603060) is 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole is CN1CCCC(Cc2cc(F)cc3c2ccn3S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole?
The InChIKey is GQXGBCOUGLWTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-24-11-5-6-17(9-12-24)14-18-15-19(23)16-22-21(18)10-13-25(22)28(26,27)20-7-3-2-4-8-20/h2-4,7-8,10,13,15-17H,5-6,9,11-12,14H2,1H3.
What are the key properties of 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole?
1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole has a molecular weight of 400.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-fluoro-4-[(1-methylazepan-4-yl)methyl]indole is sourced from PubChem (CID 143603060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).