4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide

C22H29FN2O2S — CID 68912520

IUPAC4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
SMILESCCCNC1CCc2cc(NS(=O)(=O)c3ccc([C@H](C)CF)cc3)ccc2C1
InChIInChI=1S/C22H29FN2O2S/c1-3-12-24-20-8-4-19-14-21(9-5-18(19)13-20)25-28(26,27)22-10-6-17(7-11-22)16(2)15-23/h5-7,9-11,14,16,20,24-25H,3-4,8,12-13,15H2,1-2H3/t16-,20?/m1/s1
InChIKeyNIRMECRKBPBUDM-QRIPLOBPSA-N
MW404.55 g/mol
LogP4.42
Rot. Bonds8

About 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide

4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide (PubChem CID 68912520) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
PubChem CID68912520
Molecular FormulaC22H29FN2O2S
Molecular Weight404.55 g/mol
Exact Mass404.19
IUPAC Name4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
SMILESCCCNC1CCc2cc(NS(=O)(=O)c3ccc([C@H](C)CF)cc3)ccc2C1
InChIInChI=1S/C22H29FN2O2S/c1-3-12-24-20-8-4-19-14-21(9-5-18(19)13-20)25-28(26,27)22-10-6-17(7-11-22)16(2)15-23/h5-7,9-11,14,16,20,24-25H,3-4,8,12-13,15H2,1-2H3/t16-,20?/m1/s1
InChIKeyNIRMECRKBPBUDM-QRIPLOBPSA-N
XLogP4.42
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,1-difluoropropan-2-yl)-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 68913990
4-propan-2-yl-N-[(6R)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide
CID 11596180
N-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(2,2,2-trifluoroethyl)benzenesulfonamide;hydrochloride
CID 131732535
N-[6-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 68916780
N-[6-(ethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 68914747
(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
tert-butyl N-[(2R)-6-[[4-(1,1-difluoropropan-2-yl)phenyl]sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]-N-propylcarbamate
CID 68916802
[6-[(4-chlorophenyl)sulfonylamino]-1,2,3,4-tetrahydronaphthalen-2-yl]carbamic acid
CID 129111795
4-propan-2-yl-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)benzenesulfonamide
CID 67227253
4-propan-2-yl-N-(1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinolin-7-yl)benzenesulfonamide
CID 68912534
N-[3-[(6S)-6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]pyrazol-1-yl]benzenesulfonamide
CID 140667755
4-propan-2-yl-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 16926681

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide (CID 68912520) is 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide is CCCNC1CCc2cc(NS(=O)(=O)c3ccc([C@H](C)CF)cc3)ccc2C1.
What is the InChIKey of 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
The InChIKey is NIRMECRKBPBUDM-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-3-12-24-20-8-4-19-14-21(9-5-18(19)13-20)25-28(26,27)22-10-6-17(7-11-22)16(2)15-23/h5-7,9-11,14,16,20,24-25H,3-4,8,12-13,15H2,1-2H3/t16-,20?/m1/s1.
What are the key properties of 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide?
4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide has a molecular weight of 404.55 g/mol, XLogP of 4.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-fluoropropan-2-yl]-N-[6-(propylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzenesulfonamide is sourced from PubChem (CID 68912520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).