3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H22N6O4S2 — CID 135149774

IUPAC3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)c1ccc(C2=CCC(N)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H22N6O4S2/c1-2-9-27(23,24)13-8-7-12(10-3-5-11(17)6-4-10)14(15(13)28(18,25)26)16-19-21-22-20-16/h3,7-8,11H,2,4-6,9,17H2,1H3,(H2,18,25,26)(H,19,20,21,22)
InChIKeyJTLHEYPOYRCNNN-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.59
Rot. Bonds6

About 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149774) has the molecular formula C16H22N6O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149774
Molecular FormulaC16H22N6O4S2
Molecular Weight426.52 g/mol
Exact Mass426.11
IUPAC Name3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCCCS(=O)(=O)c1ccc(C2=CCC(N)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O
InChIInChI=1S/C16H22N6O4S2/c1-2-9-27(23,24)13-8-7-12(10-3-5-11(17)6-4-10)14(15(13)28(18,25)26)16-19-21-22-20-16/h3,7-8,11H,2,4-6,9,17H2,1H3,(H2,18,25,26)(H,19,20,21,22)
InChIKeyJTLHEYPOYRCNNN-UHFFFAOYSA-N
XLogP0.59
TPSA174.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149774) is 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is CCCS(=O)(=O)c1ccc(C2=CCC(N)CC2)c(-c2nn[nH]n2)c1S(N)(=O)=O.
What is the InChIKey of 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is JTLHEYPOYRCNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S2/c1-2-9-27(23,24)13-8-7-12(10-3-5-11(17)6-4-10)14(15(13)28(18,25)26)16-19-21-22-20-16/h3,7-8,11H,2,4-6,9,17H2,1H3,(H2,18,25,26)(H,19,20,21,22).
What are the key properties of 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexen-1-yl)-6-propylsulfonyl-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).