1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

C14H20N4O2S2 — CID 22201666

IUPAC1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C14H20N4O2S2/c1-8-5-6-11-12(7-8)21-14(15-11)17-22(19,20)13-9(2)16-18(4)10(13)3/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyUCNBVPBMSFNRMM-UHFFFAOYSA-N
MW340.47 g/mol
LogP2.42
Rot. Bonds3

About 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide

1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (PubChem CID 22201666) has the molecular formula C14H20N4O2S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
PubChem CID22201666
Molecular FormulaC14H20N4O2S2
Molecular Weight340.47 g/mol
Exact Mass340.10
IUPAC Name1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2
InChIInChI=1S/C14H20N4O2S2/c1-8-5-6-11-12(7-8)21-14(15-11)17-22(19,20)13-9(2)16-18(4)10(13)3/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyUCNBVPBMSFNRMM-UHFFFAOYSA-N
XLogP2.42
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide (CID 22201666) is 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)Nc1nc2c(s1)CC(C)CC2.
What is the InChIKey of 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
The InChIKey is UCNBVPBMSFNRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S2/c1-8-5-6-11-12(7-8)21-14(15-11)17-22(19,20)13-9(2)16-18(4)10(13)3/h8H,5-7H2,1-4H3,(H,15,17).
What are the key properties of 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide?
1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide has a molecular weight of 340.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 22201666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).