1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane

C19H22ClFN2O2S — CID 39657963

IUPAC1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C19H22ClFN2O2S/c1-15-6-2-3-7-16(15)14-22-10-5-11-23(13-12-22)26(24,25)18-9-4-8-17(20)19(18)21/h2-4,6-9H,5,10-14H2,1H3
InChIKeyCSBLWJHYAAKMNS-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.68
Rot. Bonds4

About 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane

1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane (PubChem CID 39657963) has the molecular formula C19H22ClFN2O2S and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
PubChem CID39657963
Molecular FormulaC19H22ClFN2O2S
Molecular Weight396.92 g/mol
Exact Mass396.11
IUPAC Name1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1CN1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1
InChIInChI=1S/C19H22ClFN2O2S/c1-15-6-2-3-7-16(15)14-22-10-5-11-23(13-12-22)26(24,25)18-9-4-8-17(20)19(18)21/h2-4,6-9H,5,10-14H2,1H3
InChIKeyCSBLWJHYAAKMNS-UHFFFAOYSA-N
XLogP3.68
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
1-[(3-fluorophenyl)methylsulfonyl]-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 56513139
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943
2-[[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-4,5-dimethylphenol
CID 27076001
1-(2-chlorophenyl)sulfonyl-4-(naphthalen-1-ylmethyl)piperazine
CID 9184964
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991746
1-ethylsulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 770603
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane (CID 39657963) is 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane is Cc1ccccc1CN1CCCN(S(=O)(=O)c2cccc(Cl)c2F)CC1.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is CSBLWJHYAAKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O2S/c1-15-6-2-3-7-16(15)14-22-10-5-11-23(13-12-22)26(24,25)18-9-4-8-17(20)19(18)21/h2-4,6-9H,5,10-14H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane?
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 396.92 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 39657963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).