7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C18H25N5O3S — CID 92622337

IUPAC7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(S(=O)(=O)N2CCc3nnc([C@@H]4CCCN4C)n3CC2)cc1
InChIInChI=1S/C18H25N5O3S/c1-21-10-3-4-16(21)18-20-19-17-9-11-22(12-13-23(17)18)27(24,25)15-7-5-14(26-2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyKCLWKTRBQJSOPV-INIZCTEOSA-N
MW391.50 g/mol
LogP1.30
Rot. Bonds4

About 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 92622337) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID92622337
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCOc1ccc(S(=O)(=O)N2CCc3nnc([C@@H]4CCCN4C)n3CC2)cc1
InChIInChI=1S/C18H25N5O3S/c1-21-10-3-4-16(21)18-20-19-17-9-11-22(12-13-23(17)18)27(24,25)15-7-5-14(26-2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1
InChIKeyKCLWKTRBQJSOPV-INIZCTEOSA-N
XLogP1.30
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-3-(1-methylpiperidin-2-yl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-sulfonamide
CID 110263118
(3-methoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622317
(3-methoxyphenyl)-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622318
(3R,5S)-5-[7-(benzenesulfonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-methylpyrrolidin-3-ol
CID 110203959
(2-methoxy-3-methylphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 92622199
1-[3-[(2R)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-phenoxyethanone
CID 92622353
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
ethene;1-(4-methoxyphenyl)sulfonylpiperidin-4-one
CID 67569957
(2S)-4-(4-methoxyphenyl)sulfonyl-1-methyl-2-phenylpiperazine
CID 94915313
3-[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 55685232
(2,6-dimethoxyphenyl)-[3-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 92640624
1-(4-methoxyphenyl)sulfonyl-3-methyl-1,3-diazinan-4-one
CID 174756924

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 92622337) is 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is COc1ccc(S(=O)(=O)N2CCc3nnc([C@@H]4CCCN4C)n3CC2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is KCLWKTRBQJSOPV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-21-10-3-4-16(21)18-20-19-17-9-11-22(12-13-23(17)18)27(24,25)15-7-5-14(26-2)6-8-15/h5-8,16H,3-4,9-13H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 391.50 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)sulfonyl-3-[(2S)-1-methylpyrrolidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 92622337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).