3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide

C17H22N4O4S — CID 91785112

IUPAC3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCCn3nc(C(C)O)cc3C2)c1
InChIInChI=1S/C17H22N4O4S/c1-12(22)16-10-14-11-20(7-4-8-21(14)19-16)26(24,25)15-6-3-5-13(9-15)17(23)18-2/h3,5-6,9-10,12,22H,4,7-8,11H2,1-2H3,(H,18,23)
InChIKeyCULSLBKBSVJOLE-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.89
Rot. Bonds4

About 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide

3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide (PubChem CID 91785112) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide
PubChem CID91785112
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(S(=O)(=O)N2CCCn3nc(C(C)O)cc3C2)c1
InChIInChI=1S/C17H22N4O4S/c1-12(22)16-10-14-11-20(7-4-8-21(14)19-16)26(24,25)15-6-3-5-13(9-15)17(23)18-2/h3,5-6,9-10,12,22H,4,7-8,11H2,1-2H3,(H,18,23)
InChIKeyCULSLBKBSVJOLE-UHFFFAOYSA-N
XLogP0.89
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]thiophene-3-carboxamide
CID 91762643
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
N-[(2S)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 92527690
1-methyl-3-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiourea
CID 8668824
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-benzhydryl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2420116
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
N-(1-pyridin-3-ylethyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 18162988
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
2-chloro-N-methyl-5-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzamide
CID 55835241
3-[(4R)-4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl]sulfonyl-N-methylbenzamide
CID 95717717

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide?
The IUPAC name of 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide (CID 91785112) is 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide?
The canonical SMILES for 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide is CNC(=O)c1cccc(S(=O)(=O)N2CCCn3nc(C(C)O)cc3C2)c1.
What is the InChIKey of 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide?
The InChIKey is CULSLBKBSVJOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-12(22)16-10-14-11-20(7-4-8-21(14)19-16)26(24,25)15-6-3-5-13(9-15)17(23)18-2/h3,5-6,9-10,12,22H,4,7-8,11H2,1-2H3,(H,18,23).
What are the key properties of 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide?
3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide has a molecular weight of 378.45 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-hydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]sulfonyl]-N-methylbenzamide is sourced from PubChem (CID 91785112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).