N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

C19H28N4O2S — CID 72856535

IUPACN-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCC(CCN1CCCn2nc(CNS(C)(=O)=O)cc2C1)c1ccccc1
InChIInChI=1S/C19H28N4O2S/c1-16(17-7-4-3-5-8-17)9-12-22-10-6-11-23-19(15-22)13-18(21-23)14-20-26(2,24)25/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3
InChIKeyJRLSFCGALUVGTR-UHFFFAOYSA-N
MW376.53 g/mol
LogP2.33
Rot. Bonds7

About N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide

N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 72856535) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID72856535
Molecular FormulaC19H28N4O2S
Molecular Weight376.53 g/mol
Exact Mass376.19
IUPAC NameN-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESCC(CCN1CCCn2nc(CNS(C)(=O)=O)cc2C1)c1ccccc1
InChIInChI=1S/C19H28N4O2S/c1-16(17-7-4-3-5-8-17)9-12-22-10-6-11-23-19(15-22)13-18(21-23)14-20-26(2,24)25/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3
InChIKeyJRLSFCGALUVGTR-UHFFFAOYSA-N
XLogP2.33
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-methyl-4-(2-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepin-3-yl)aniline
CID 162668650
N-[[(2R,4S,5R)-5-(1-methyl-3-phenylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]methanesulfonamide
CID 40779189
N-benzyl-N'-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]sulfamide
CID 56905920
2-[(4-Phenyl-1-azepanyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine dihydrochloride
CID 56916737
3-fluoro-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70708262
N-{[5-(2,5-dimethylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70734867
3-cyano-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70738414
N-{[5-(3-cyanobenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70740608
4-fluoro-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70755980
N-{[5-(3-fluoro-5-methylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70758549
N-{[5-(3-vinylbenzyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}methanesulfonamide
CID 70769571
4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70771708

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 72856535) is N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is CC(CCN1CCCn2nc(CNS(C)(=O)=O)cc2C1)c1ccccc1.
What is the InChIKey of N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is JRLSFCGALUVGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-16(17-7-4-3-5-8-17)9-12-22-10-6-11-23-19(15-22)13-18(21-23)14-20-26(2,24)25/h3-5,7-8,13,16,20H,6,9-12,14-15H2,1-2H3.
What are the key properties of N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 376.53 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-phenylbutyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 72856535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).