N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide

C21H24N4O2S — CID 154571920

IUPACN-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H24N4O2S/c1-24(16-17-8-4-2-5-9-17)28(26,27)25-14-12-19-20(13-15-25)22-23-21(19)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,22,23)
InChIKeyYENYVTMRPVMXGD-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.85
Rot. Bonds5

About N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide

N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide (PubChem CID 154571920) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide
PubChem CID154571920
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1
InChIInChI=1S/C21H24N4O2S/c1-24(16-17-8-4-2-5-9-17)28(26,27)25-14-12-19-20(13-15-25)22-23-21(19)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,22,23)
InChIKeyYENYVTMRPVMXGD-UHFFFAOYSA-N
XLogP2.85
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-sulfonamide
CID 30852918
3-[(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)sulfonyl]thiolane 1,1-dioxide
CID 154565868
4-[2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]morpholine
CID 154568126
N-[2-oxo-2-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)ethyl]acetamide
CID 146045829
(3R)-3-amino-N-benzyl-N-methylpyrrolidine-1-sulfonamide
CID 115301795
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)propan-1-one
CID 154571254
6-[(2,6-dimethoxyphenyl)methyl]-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine
CID 154564718
(4S)-4-acetamido-5-oxo-5-(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)pentanamide
CID 146046591
4-(1-aminoethyl)-N-benzyl-N-methylpiperidine-1-sulfonamide
CID 63594648
(3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 154569622
2-[3-(4-phenylphenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]acetamide
CID 56745125
N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 53499305

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide?
The IUPAC name of N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide (CID 154571920) is N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide?
The canonical SMILES for N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)N1CCc2[nH]nc(-c3ccccc3)c2CC1.
What is the InChIKey of N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide?
The InChIKey is YENYVTMRPVMXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-24(16-17-8-4-2-5-9-17)28(26,27)25-14-12-19-20(13-15-25)22-23-21(19)18-10-6-3-7-11-18/h2-11H,12-16H2,1H3,(H,22,23).
What are the key properties of N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide?
N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-phenyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepine-6-sulfonamide is sourced from PubChem (CID 154571920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).