(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

C19H23ClN2O3S — CID 119416326

IUPAC(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C19H22N2O3S.ClH/c22-19(21-12-5-10-20-11-13-21)17-8-4-9-18(14-17)25(23,24)15-16-6-2-1-3-7-16;/h1-4,6-9,14,20H,5,10-13,15H2;1H
InChIKeyLQFRYFFGEMHISA-UHFFFAOYSA-N
MW394.92 g/mol
LogP2.52
Rot. Bonds4

About (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride

(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119416326) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119416326
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC Name(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCCNCC1
InChIInChI=1S/C19H22N2O3S.ClH/c22-19(21-12-5-10-20-11-13-21)17-8-4-9-18(14-17)25(23,24)15-16-6-2-1-3-7-16;/h1-4,6-9,14,20H,5,10-13,15H2;1H
InChIKeyLQFRYFFGEMHISA-UHFFFAOYSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(benzenesulfonylmethyl)phenyl]-piperazin-1-ylmethanone
CID 119403801
3-(1,4-diazepane-1-carbonyl)-N,N-diethylbenzenesulfonamide;hydrochloride
CID 119416501
3-benzylsulfonyl-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119446967
[3-(benzenesulfonylmethyl)phenyl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620529
[2-(benzenesulfonylmethyl)phenyl]-(1,4-diazepan-1-yl)methanone
CID 119414494
1,4-diazepan-1-yl-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 119417788
4-[3-(1,4-diazepane-1-carbonyl)phenyl]sulfonylpiperazin-2-one
CID 119418489
N-cyclohexyl-3-(1,4-diazepane-1-carbonyl)-N-methylbenzenesulfonamide
CID 119416583
[3-(benzenesulfonylmethyl)phenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119639320
[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
(3-morpholin-4-ylsulfonylphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402219
1,4-diazepan-1-yl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 119416822

Frequently Asked Questions

What is the IUPAC name of (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119416326) is (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1cccc(S(=O)(=O)Cc2ccccc2)c1)N1CCCNCC1.
What is the InChIKey of (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is LQFRYFFGEMHISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.ClH/c22-19(21-12-5-10-20-11-13-21)17-8-4-9-18(14-17)25(23,24)15-16-6-2-1-3-7-16;/h1-4,6-9,14,20H,5,10-13,15H2;1H.
What are the key properties of (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride?
(3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 394.92 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzylsulfonylphenyl)-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119416326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).