3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

C20H22N8O2S2 — CID 122687797

IUPAC3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(Nc2nc3c(-c4cccc(S(N)(=O)=O)c4-c4nn[nH]n4)cccc3s2)CC1
InChIInChI=1S/C20H22N8O2S2/c21-11-7-9-12(10-8-11)23-20-24-18-14(4-1-5-15(18)31-20)13-3-2-6-16(32(22,29)30)17(13)19-25-27-28-26-19/h1-6,11-12H,7-10,21H2,(H,23,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyZRPYPZHYCXXNSZ-UHFFFAOYSA-N
MW470.58 g/mol
LogP2.47
Rot. Bonds5

About 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide

3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122687797) has the molecular formula C20H22N8O2S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122687797
Molecular FormulaC20H22N8O2S2
Molecular Weight470.58 g/mol
Exact Mass470.13
IUPAC Name3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNC1CCC(Nc2nc3c(-c4cccc(S(N)(=O)=O)c4-c4nn[nH]n4)cccc3s2)CC1
InChIInChI=1S/C20H22N8O2S2/c21-11-7-9-12(10-8-11)23-20-24-18-14(4-1-5-15(18)31-20)13-3-2-6-16(32(22,29)30)17(13)19-25-27-28-26-19/h1-6,11-12H,7-10,21H2,(H,23,24)(H2,22,29,30)(H,25,26,27,28)
InChIKeyZRPYPZHYCXXNSZ-UHFFFAOYSA-N
XLogP2.47
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122687797) is 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NC1CCC(Nc2nc3c(-c4cccc(S(N)(=O)=O)c4-c4nn[nH]n4)cccc3s2)CC1.
What is the InChIKey of 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ZRPYPZHYCXXNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S2/c21-11-7-9-12(10-8-11)23-20-24-18-14(4-1-5-15(18)31-20)13-3-2-6-16(32(22,29)30)17(13)19-25-27-28-26-19/h1-6,11-12H,7-10,21H2,(H,23,24)(H2,22,29,30)(H,25,26,27,28).
What are the key properties of 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 470.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-aminocyclohexyl)amino]-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122687797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).