1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one

C18H28N2O3S — CID 110797268

IUPAC1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-3-4-10-18(21)19-11-7-12-20(14-13-19)24(22,23)15-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3
InChIKeyRJAAIJFHVIDSDN-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.55
Rot. Bonds6

About 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one

1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797268) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797268
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1
InChIInChI=1S/C18H28N2O3S/c1-3-4-10-18(21)19-11-7-12-20(14-13-19)24(22,23)15-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3
InChIKeyRJAAIJFHVIDSDN-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796751
methyl 4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxylate
CID 110799061
4-[(2-methylphenyl)methylsulfonyl]-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110812023
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
1-[4-[(2-chlorophenyl)methylsulfonyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796532
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110798877
[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 110797601
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-4-phenoxybutan-1-one
CID 110810028
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 110799513

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one (CID 110797268) is 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(S(=O)(=O)Cc2ccccc2C)CC1.
What is the InChIKey of 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is RJAAIJFHVIDSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-4-10-18(21)19-11-7-12-20(14-13-19)24(22,23)15-17-9-6-5-8-16(17)2/h5-6,8-9H,3-4,7,10-15H2,1-2H3.
What are the key properties of 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one?
1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 352.50 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).