1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide

C14H16N4O4S3 — CID 50839665

IUPAC1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc3nc(S(=O)(=O)CC)sc3c2)cn1
InChIInChI=1S/C14H16N4O4S3/c1-3-18-9-11(8-15-18)25(21,22)17-10-5-6-12-13(7-10)23-14(16-12)24(19,20)4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyFUAMHFRJLDJFAK-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.11
Rot. Bonds6

About 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide

1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (PubChem CID 50839665) has the molecular formula C14H16N4O4S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
PubChem CID50839665
Molecular FormulaC14H16N4O4S3
Molecular Weight400.51 g/mol
Exact Mass400.03
IUPAC Name1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc3nc(S(=O)(=O)CC)sc3c2)cn1
InChIInChI=1S/C14H16N4O4S3/c1-3-18-9-11(8-15-18)25(21,22)17-10-5-6-12-13(7-10)23-14(16-12)24(19,20)4-2/h5-9,17H,3-4H2,1-2H3
InChIKeyFUAMHFRJLDJFAK-UHFFFAOYSA-N
XLogP2.11
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide (CID 50839665) is 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccc3nc(S(=O)(=O)CC)sc3c2)cn1.
What is the InChIKey of 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
The InChIKey is FUAMHFRJLDJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S3/c1-3-18-9-11(8-15-18)25(21,22)17-10-5-6-12-13(7-10)23-14(16-12)24(19,20)4-2/h5-9,17H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide?
1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide has a molecular weight of 400.51 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)pyrazole-4-sulfonamide is sourced from PubChem (CID 50839665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).