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

C18H24N4O2S — CID 70769571

IUPACN-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESC=Cc1cccc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C18H24N4O2S/c1-3-15-6-4-7-16(10-15)13-21-8-5-9-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-4,6-7,10-11,19H,1,5,8-9,12-14H2,2H3
InChIKeyJKIKRCCHDZQHAI-UHFFFAOYSA-N
MW360.48 g/mol
LogP1.98
Rot. Bonds6

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

N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (PubChem CID 70769571) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
PubChem CID70769571
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide
SMILESC=Cc1cccc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1
InChIInChI=1S/C18H24N4O2S/c1-3-15-6-4-7-16(10-15)13-21-8-5-9-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-4,6-7,10-11,19H,1,5,8-9,12-14H2,2H3
InChIKeyJKIKRCCHDZQHAI-UHFFFAOYSA-N
XLogP1.98
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
4-methyl-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]benzenesulfonamide
CID 70771708
N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-phenylmethanesulfonamide
CID 70782476
1-(2,5-difluorophenyl)-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]methanesulfonamide
CID 71796840
N-((1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)methyl)-1-(m-tolyl)methanesulfonamide
CID 71808348

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide (CID 70769571) is N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is C=Cc1cccc(CN2CCCn3nc(CNS(C)(=O)=O)cc3C2)c1.
What is the InChIKey of N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
The InChIKey is JKIKRCCHDZQHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-3-15-6-4-7-16(10-15)13-21-8-5-9-22-18(14-21)11-17(20-22)12-19-25(2,23)24/h3-4,6-7,10-11,19H,1,5,8-9,12-14H2,2H3.
What are the key properties of N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide?
N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide has a molecular weight of 360.48 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(3-ethenylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 70769571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).