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

C23H29N5O2S — CID 26281051

IUPACN-[[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
SMILESCC(C)c1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-11,18,24H,12-17H2,1-2H3
InChIKeyBHIFCPUZTMPTHW-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.94
Rot. Bonds7

About 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

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 (PubChem CID 26281051) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID26281051
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC NameN-[[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
SMILESCC(C)c1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1
InChIInChI=1S/C23H29N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-11,18,24H,12-17H2,1-2H3
InChIKeyBHIFCPUZTMPTHW-UHFFFAOYSA-N
XLogP2.94
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[7-[[2-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzenesulfonamide
CID 29219783
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
7-[(4-methoxyphenyl)methyl]-3-(2-phenylethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 126466691
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562
2-methyl-N-[[7-[(3-phenoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]butanamide
CID 45251195
(2S)-2-(benzenesulfonamido)-3-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 24676677
2,5-dimethyl-N-[[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]furan-3-carboxamide
CID 42432031
N-[(1S)-2-methyl-1-[7-[[4-(N-methylanilino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]methanesulfonamide
CID 26342606
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
(2S)-N-[[7-[(9-ethylcarbazol-3-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methylbutanamide
CID 42438445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(CN2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1.
What is the InChIKey of 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?
The InChIKey is BHIFCPUZTMPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-18(2)20-10-8-19(9-11-20)17-27-13-12-22-25-26-23(28(22)15-14-27)16-24-31(29,30)21-6-4-3-5-7-21/h3-11,18,24H,12-17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 439.59 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 26281051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).