4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

C18H19N3O3S2 — CID 4303636

IUPAC4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIInChI=1S/C18H19N3O3S2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-17-20-14-9-8-13(26(19,23)24)10-15(14)25-17/h4-10H,1-3H3,(H2,19,23,24)(H,20,21,22)
InChIKeyBQPMZDBVUFQHRD-UHFFFAOYSA-N
MW389.50 g/mol
LogP3.49
Rot. Bonds3

About 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide

4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 4303636) has the molecular formula C18H19N3O3S2 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID4303636
Molecular FormulaC18H19N3O3S2
Molecular Weight389.50 g/mol
Exact Mass389.09
IUPAC Name4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1
InChIInChI=1S/C18H19N3O3S2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-17-20-14-9-8-13(26(19,23)24)10-15(14)25-17/h4-10H,1-3H3,(H2,19,23,24)(H,20,21,22)
InChIKeyBQPMZDBVUFQHRD-UHFFFAOYSA-N
XLogP3.49
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-iodo-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5151234
4-amino-N-[6-[[2-[(4-aminobenzoyl)amino]-1,3-benzothiazol-6-yl]sulfonyl]-1,3-benzothiazol-2-yl]benzamide
CID 4205104
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 27602452
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 2308187
4-tert-butyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235419
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-ethylbenzamide
CID 53269145
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 43937113
3-(2,5-dioxopyrrolidin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 5215287
N-[6-(methylsulfamoyl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 734500
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide (CID 4303636) is 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is CC(C)(C)c1ccc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)cc1.
What is the InChIKey of 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BQPMZDBVUFQHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S2/c1-18(2,3)12-6-4-11(5-7-12)16(22)21-17-20-14-9-8-13(26(19,23)24)10-15(14)25-17/h4-10H,1-3H3,(H2,19,23,24)(H,20,21,22).
What are the key properties of 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide?
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 389.50 g/mol, XLogP of 3.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 4303636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).