1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide

C19H18N4O2S2 — CID 17375892

IUPAC1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cn1
InChIInChI=1S/C19H18N4O2S2/c1-3-23-12-16(11-20-23)27(24,25)22-15-7-5-14(6-8-15)19-21-17-9-4-13(2)10-18(17)26-19/h4-12,22H,3H2,1-2H3
InChIKeyIOTAGZNCPQVQLD-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.29
Rot. Bonds5

About 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide

1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide (PubChem CID 17375892) has the molecular formula C19H18N4O2S2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide
PubChem CID17375892
Molecular FormulaC19H18N4O2S2
Molecular Weight398.51 g/mol
Exact Mass398.09
IUPAC Name1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide
SMILESCCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cn1
InChIInChI=1S/C19H18N4O2S2/c1-3-23-12-16(11-20-23)27(24,25)22-15-7-5-14(6-8-15)19-21-17-9-4-13(2)10-18(17)26-19/h4-12,22H,3H2,1-2H3
InChIKeyIOTAGZNCPQVQLD-UHFFFAOYSA-N
XLogP4.29
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide (CID 17375892) is 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide is CCn1cc(S(=O)(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)cn1.
What is the InChIKey of 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide?
The InChIKey is IOTAGZNCPQVQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S2/c1-3-23-12-16(11-20-23)27(24,25)22-15-7-5-14(6-8-15)19-21-17-9-4-13(2)10-18(17)26-19/h4-12,22H,3H2,1-2H3.
What are the key properties of 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide?
1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide has a molecular weight of 398.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 17375892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).