(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride

C22H32ClFN2O2S — CID 158895824

IUPAC(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride
SMILESCCCN[C@H]1CCc2cc(NS(=O)(=O)[C@H]3C=CC=CC3(F)C(C)C)ccc2C1.Cl
InChIInChI=1S/C22H31FN2O2S.ClH/c1-4-13-24-19-10-8-18-15-20(11-9-17(18)14-19)25-28(26,27)21-7-5-6-12-22(21,23)16(2)3;/h5-7,9,11-12,15-16,19,21,24-25H,4,8,10,13-14H2,1-3H3;1H/t19-,21-,22?;/m0./s1
InChIKeyCZAHMUCCOFSYMU-MCOHAGEXSA-N
MW443.03 g/mol
LogP4.57
Rot. Bonds7

About (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride

(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride (PubChem CID 158895824) has the molecular formula C22H32ClFN2O2S and a molecular weight of 443.03 g/mol. Its IUPAC name is (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound Name(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride
PubChem CID158895824
Molecular FormulaC22H32ClFN2O2S
Molecular Weight443.03 g/mol
Exact Mass442.19
IUPAC Name(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride
SMILESCCCN[C@H]1CCc2cc(NS(=O)(=O)[C@H]3C=CC=CC3(F)C(C)C)ccc2C1.Cl
InChIInChI=1S/C22H31FN2O2S.ClH/c1-4-13-24-19-10-8-18-15-20(11-9-17(18)14-19)25-28(26,27)21-7-5-6-12-22(21,23)16(2)3;/h5-7,9,11-12,15-16,19,21,24-25H,4,8,10,13-14H2,1-3H3;1H/t19-,21-,22?;/m0./s1
InChIKeyCZAHMUCCOFSYMU-MCOHAGEXSA-N
XLogP4.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.03
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride?
The IUPAC name of (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride (CID 158895824) is (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride.
What is the SMILES notation for (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride?
The canonical SMILES for (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride is CCCN[C@H]1CCc2cc(NS(=O)(=O)[C@H]3C=CC=CC3(F)C(C)C)ccc2C1.Cl.
What is the InChIKey of (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride?
The InChIKey is CZAHMUCCOFSYMU-MCOHAGEXSA-N. The full InChI is InChI=1S/C22H31FN2O2S.ClH/c1-4-13-24-19-10-8-18-15-20(11-9-17(18)14-19)25-28(26,27)21-7-5-6-12-22(21,23)16(2)3;/h5-7,9,11-12,15-16,19,21,24-25H,4,8,10,13-14H2,1-3H3;1H/t19-,21-,22?;/m0./s1.
What are the key properties of (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride?
(1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride has a molecular weight of 443.03 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-fluoro-6-propan-2-yl-N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexa-2,4-diene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 158895824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).