4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

C17H25N5O4S — CID 97043859

IUPAC4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H25N5O4S/c1-21(2)27(24,25)14-7-8-16-15(11-14)19-20-22(16)9-3-6-17(23)18-12-13-5-4-10-26-13/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,18,23)/t13-/m0/s1
InChIKeyIKRXNZDXHGGGQB-ZDUSSCGKSA-N
MW395.49 g/mol
LogP0.76
Rot. Bonds8

About 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide

4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (PubChem CID 97043859) has the molecular formula C17H25N5O4S and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.

Molecular Properties

Compound Name4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
PubChem CID97043859
Molecular FormulaC17H25N5O4S
Molecular Weight395.49 g/mol
Exact Mass395.16
IUPAC Name4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide
SMILESCN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C17H25N5O4S/c1-21(2)27(24,25)14-7-8-16-15(11-14)19-20-22(16)9-3-6-17(23)18-12-13-5-4-10-26-13/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,18,23)/t13-/m0/s1
InChIKeyIKRXNZDXHGGGQB-ZDUSSCGKSA-N
XLogP0.76
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(2R)-oxolan-2-yl]methyl]-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 97043853
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077726
N-(4-acetylphenyl)-4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]butanamide
CID 53077664
3-[5-(diethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 95067154
N-(1,3-benzodioxol-5-ylmethyl)-3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]propanamide
CID 53064465
2-[4-(dimethylsulfamoyl)phenoxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 27261642
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806153
N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976445
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
3-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(2-fluorophenyl)propanamide
CID 53064456

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The IUPAC name of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide (CID 97043859) is 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide.
What is the SMILES notation for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The canonical SMILES for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
The InChIKey is IKRXNZDXHGGGQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25N5O4S/c1-21(2)27(24,25)14-7-8-16-15(11-14)19-20-22(16)9-3-6-17(23)18-12-13-5-4-10-26-13/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,18,23)/t13-/m0/s1.
What are the key properties of 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide?
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide has a molecular weight of 395.49 g/mol, XLogP of 0.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]butanamide is sourced from PubChem (CID 97043859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).