N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide

C18H23ClN4O4S2 — CID 55954261

IUPACN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)s1
InChIInChI=1S/C18H23ClN4O4S2/c1-18(2,3)16-22-23-17(28-16)21-15(24)11-6-7-13(19)14(9-11)29(25,26)20-10-12-5-4-8-27-12/h6-7,9,12,20H,4-5,8,10H2,1-3H3,(H,21,23,24)
InChIKeyXGOLTRNLMWGJGM-UHFFFAOYSA-N
MW458.99 g/mol
LogP3.20
Rot. Bonds6

About N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide

N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide (PubChem CID 55954261) has the molecular formula C18H23ClN4O4S2 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide
PubChem CID55954261
Molecular FormulaC18H23ClN4O4S2
Molecular Weight458.99 g/mol
Exact Mass458.08
IUPAC NameN-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide
SMILESCC(C)(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)s1
InChIInChI=1S/C18H23ClN4O4S2/c1-18(2,3)16-22-23-17(28-16)21-15(24)11-6-7-13(19)14(9-11)29(25,26)20-10-12-5-4-8-27-12/h6-7,9,12,20H,4-5,8,10H2,1-3H3,(H,21,23,24)
InChIKeyXGOLTRNLMWGJGM-UHFFFAOYSA-N
XLogP3.20
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1,3-thiazol-2-yl)benzamide
CID 18291900
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
4-chloro-N-(3,4-difluorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46798639
4-chloro-N-(3-fluorophenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 8017104
4-chloro-N-(5-chloro-2-methoxyphenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 4780486
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
propan-2-yl 2-[[4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoyl]amino]acetate
CID 56547063
2,4-dichloro-N-[5-[[(2R)-oxolan-2-yl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100565713
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The IUPAC name of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide (CID 55954261) is N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The canonical SMILES for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide is CC(C)(C)c1nnc(NC(=O)c2ccc(Cl)c(S(=O)(=O)NCC3CCCO3)c2)s1.
What is the InChIKey of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
The InChIKey is XGOLTRNLMWGJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S2/c1-18(2,3)16-22-23-17(28-16)21-15(24)11-6-7-13(19)14(9-11)29(25,26)20-10-12-5-4-8-27-12/h6-7,9,12,20H,4-5,8,10H2,1-3H3,(H,21,23,24).
What are the key properties of N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide?
N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide has a molecular weight of 458.99 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzamide is sourced from PubChem (CID 55954261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).