N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide

C21H31N5O4S — CID 45186845

IUPACN-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1
InChIInChI=1S/C21H31N5O4S/c1-15(2)31(27,28)22-12-21-24-23-20-6-7-25(8-9-26(20)21)13-16(3)10-17-4-5-18-19(11-17)30-14-29-18/h4-5,11,15-16,22H,6-10,12-14H2,1-3H3
InChIKeyQKAXUNDMAVGLDC-UHFFFAOYSA-N
MW449.58 g/mol
LogP1.57
Rot. Bonds8

About N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide

N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide (PubChem CID 45186845) has the molecular formula C21H31N5O4S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
PubChem CID45186845
Molecular FormulaC21H31N5O4S
Molecular Weight449.58 g/mol
Exact Mass449.21
IUPAC NameN-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide
SMILESCC(Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1
InChIInChI=1S/C21H31N5O4S/c1-15(2)31(27,28)22-12-21-24-23-20-6-7-25(8-9-26(20)21)13-16(3)10-17-4-5-18-19(11-17)30-14-29-18/h4-5,11,15-16,22H,6-10,12-14H2,1-3H3
InChIKeyQKAXUNDMAVGLDC-UHFFFAOYSA-N
XLogP1.57
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide with MolForge

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Related Compounds

N-[[7-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-(methoxymethyl)furan-2-carboxamide
CID 26343774
N-[2-[7-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 26350226
7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71447983
7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-N-propyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-3-carboxamide
CID 71448451
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774
5-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine
CID 97196660
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
3-(1,3-benzodioxol-5-yl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 47015276
N-[[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide
CID 26281051
N-[2-[7-(1,3-benzodioxol-5-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]cyclobutanecarboxamide
CID 29087210
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 111845469
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917

Frequently Asked Questions

What is the IUPAC name of N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide (CID 45186845) is N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide is CC(Cc1ccc2c(c1)OCO2)CN1CCc2nnc(CNS(=O)(=O)C(C)C)n2CC1.
What is the InChIKey of N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
The InChIKey is QKAXUNDMAVGLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4S/c1-15(2)31(27,28)22-12-21-24-23-20-6-7-25(8-9-26(20)21)13-16(3)10-17-4-5-18-19(11-17)30-14-29-18/h4-5,11,15-16,22H,6-10,12-14H2,1-3H3.
What are the key properties of N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide?
N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide has a molecular weight of 449.58 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]propane-2-sulfonamide is sourced from PubChem (CID 45186845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).