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

C20H21N7O2S2 — CID 118266689

IUPAC3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCCCC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C20H21N7O2S2/c21-31(28,29)16-11-5-8-13(17(16)19-24-26-27-25-19)14-9-4-10-15-18(14)23-20(30-15)22-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyUHQZXDPGZMYCBL-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.54
Rot. Bonds5

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

3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 118266689) has the molecular formula C20H21N7O2S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID118266689
Molecular FormulaC20H21N7O2S2
Molecular Weight455.57 g/mol
Exact Mass455.12
IUPAC Name3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCCCC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C20H21N7O2S2/c21-31(28,29)16-11-5-8-13(17(16)19-24-26-27-25-19)14-9-4-10-15-18(14)23-20(30-15)22-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27)
InChIKeyUHQZXDPGZMYCBL-UHFFFAOYSA-N
XLogP3.54
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide (CID 118266689) is 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is NS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCCCC4)nc23)c1-c1nn[nH]n1.
What is the InChIKey of 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is UHQZXDPGZMYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2S2/c21-31(28,29)16-11-5-8-13(17(16)19-24-26-27-25-19)14-9-4-10-15-18(14)23-20(30-15)22-12-6-2-1-3-7-12/h4-5,8-12H,1-3,6-7H2,(H,22,23)(H2,21,28,29)(H,24,25,26,27).
What are the key properties of 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide?
3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexylamino)-1,3-benzothiazol-4-yl]-2-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 118266689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).