(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide

C18H25N5O2S — CID 56704343

IUPAC(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide
SMILESCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)c1nnc2n1CCNCC2
InChIInChI=1S/C18H25N5O2S/c1-14(2)17(18-21-20-16-8-10-19-11-12-23(16)18)22-26(24,25)13-9-15-6-4-3-5-7-15/h3-7,9,13-14,17,19,22H,8,10-12H2,1-2H3/b13-9+
InChIKeyQZJBFJCIOHBHRO-UKTHLTGXSA-N
MW375.50 g/mol
LogP1.71
Rot. Bonds6

About (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide

(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide (PubChem CID 56704343) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide
PubChem CID56704343
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide
SMILESCC(C)C(NS(=O)(=O)/C=C/c1ccccc1)c1nnc2n1CCNCC2
InChIInChI=1S/C18H25N5O2S/c1-14(2)17(18-21-20-16-8-10-19-11-12-23(16)18)22-26(24,25)13-9-15-6-4-3-5-7-15/h3-7,9,13-14,17,19,22H,8,10-12H2,1-2H3/b13-9+
InChIKeyQZJBFJCIOHBHRO-UKTHLTGXSA-N
XLogP1.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide with MolForge

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Related Compounds

N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]quinoline-2-carboxamide
CID 95200999
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
N-(azetidin-3-yl)-2-phenylethenesulfonamide
CID 77114365
(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propan-1-amine
CID 97132676
(E)-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenylethenesulfonamide
CID 60893294
2-phenyl-N-[1-(2H-tetrazol-5-yl)ethyl]ethenesulfonamide
CID 78977229
N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
CID 56711712
2-amino-N-[(1R)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 95206693
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
N-[(1R)-3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 95191679
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(1S)-2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]acetamide
CID 95225160

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide (CID 56704343) is (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide is CC(C)C(NS(=O)(=O)/C=C/c1ccccc1)c1nnc2n1CCNCC2.
What is the InChIKey of (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide?
The InChIKey is QZJBFJCIOHBHRO-UKTHLTGXSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-14(2)17(18-21-20-16-8-10-19-11-12-23(16)18)22-26(24,25)13-9-15-6-4-3-5-7-15/h3-7,9,13-14,17,19,22H,8,10-12H2,1-2H3/b13-9+.
What are the key properties of (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide?
(E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide has a molecular weight of 375.50 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)propyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 56704343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).