3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

C16H23N7O4S2 — CID 135149797

IUPAC3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H23N7O4S2/c17-10-3-1-9(2-4-10)12-5-6-13(28(24,25)11-7-19-8-11)15(29(18,26)27)14(12)16-20-22-23-21-16/h5-6,9-11,19H,1-4,7-8,17H2,(H2,18,26,27)(H,20,21,22,23)
InChIKeyKWYFGDVXYGUIKO-UHFFFAOYSA-N
MW441.54 g/mol
LogP-0.76
Rot. Bonds5

About 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 135149797) has the molecular formula C16H23N7O4S2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID135149797
Molecular FormulaC16H23N7O4S2
Molecular Weight441.54 g/mol
Exact Mass441.13
IUPAC Name3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1
InChIInChI=1S/C16H23N7O4S2/c17-10-3-1-9(2-4-10)12-5-6-13(28(24,25)11-7-19-8-11)15(29(18,26)27)14(12)16-20-22-23-21-16/h5-6,9-11,19H,1-4,7-8,17H2,(H2,18,26,27)(H,20,21,22,23)
InChIKeyKWYFGDVXYGUIKO-UHFFFAOYSA-N
XLogP-0.76
TPSA186.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 5-0.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 135149797) is 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC1CCC(c2ccc(S(=O)(=O)C3CNC3)c(S(N)(=O)=O)c2-c2nn[nH]n2)CC1.
What is the InChIKey of 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is KWYFGDVXYGUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N7O4S2/c17-10-3-1-9(2-4-10)12-5-6-13(28(24,25)11-7-19-8-11)15(29(18,26)27)14(12)16-20-22-23-21-16/h5-6,9-11,19H,1-4,7-8,17H2,(H2,18,26,27)(H,20,21,22,23).
What are the key properties of 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 441.54 g/mol, XLogP of -0.76, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminocyclohexyl)-6-(azetidin-3-ylsulfonyl)-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 135149797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).