[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone

C18H24N4O4S — CID 138378342

IUPAC[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone
SMILESCc1cc(C)c2nonc2c1S(=O)(=O)N1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C18H24N4O4S/c1-12-11-13(2)16(15-14(12)19-26-20-15)27(24,25)22-8-4-7-21(9-10-22)17(23)18(3)5-6-18/h11H,4-10H2,1-3H3
InChIKeySWQKANDBHOXLFD-UHFFFAOYSA-N
MW392.48 g/mol
LogP1.86
Rot. Bonds3

About [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone

[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone (PubChem CID 138378342) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone
PubChem CID138378342
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC Name[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone
SMILESCc1cc(C)c2nonc2c1S(=O)(=O)N1CCCN(C(=O)C2(C)CC2)CC1
InChIInChI=1S/C18H24N4O4S/c1-12-11-13(2)16(15-14(12)19-26-20-15)27(24,25)22-8-4-7-21(9-10-22)17(23)18(3)5-6-18/h11H,4-10H2,1-3H3
InChIKeySWQKANDBHOXLFD-UHFFFAOYSA-N
XLogP1.86
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-2-oxa-9-azaspiro[4.5]decane
CID 72938317
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-(1-methylcyclopentyl)methanone
CID 55376414
cyclopropyl-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110797136
N,N-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 971390
5,7-dimethyl-4-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]sulfonyl-2,1,3-benzoxadiazole
CID 131912188
(4-methylsulfonyl-1,4-diazepan-1-yl)-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 24667244
[4-(4-tert-butyl-2,6-dimethylphenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 17482039
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 51274962
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 43046598
N-methyl-N-(4-methylphenyl)-4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 991663
4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812047
4-methyl-1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-ol
CID 81097436

Frequently Asked Questions

What is the IUPAC name of [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone?
The IUPAC name of [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone (CID 138378342) is [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone.
What is the SMILES notation for [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone?
The canonical SMILES for [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone is Cc1cc(C)c2nonc2c1S(=O)(=O)N1CCCN(C(=O)C2(C)CC2)CC1.
What is the InChIKey of [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone?
The InChIKey is SWQKANDBHOXLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-12-11-13(2)16(15-14(12)19-26-20-15)27(24,25)22-8-4-7-21(9-10-22)17(23)18(3)5-6-18/h11H,4-10H2,1-3H3.
What are the key properties of [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone?
[4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone has a molecular weight of 392.48 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5,7-dimethyl-2,1,3-benzoxadiazol-4-yl)sulfonyl]-1,4-diazepan-1-yl]-(1-methylcyclopropyl)methanone is sourced from PubChem (CID 138378342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).