1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane

C12H16ClFN2O4S2 — CID 31814418

IUPAC1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H16ClFN2O4S2/c1-21(17,18)15-5-2-6-16(8-7-15)22(19,20)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyVMOMTWNXGQNURU-UHFFFAOYSA-N
MW370.86 g/mol
LogP1.14
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane

1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane (PubChem CID 31814418) has the molecular formula C12H16ClFN2O4S2 and a molecular weight of 370.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
PubChem CID31814418
Molecular FormulaC12H16ClFN2O4S2
Molecular Weight370.86 g/mol
Exact Mass370.02
IUPAC Name1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
SMILESCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C12H16ClFN2O4S2/c1-21(17,18)15-5-2-6-16(8-7-15)22(19,20)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8H2,1H3
InChIKeyVMOMTWNXGQNURU-UHFFFAOYSA-N
XLogP1.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.86
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine
CID 697773
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
1-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepane
CID 43361733
4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3872116
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylpiperidine
CID 697831
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 103697257
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
5-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methyl-1,2,4-thiadiazole
CID 99817449
1,4-bis[(4-fluoro-3-methoxyphenyl)sulfonyl]-1,4-diazepane
CID 22332516
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonylpyrrolidine-3,4-diol
CID 79411226

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane (CID 31814418) is 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane is CS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
The InChIKey is VMOMTWNXGQNURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O4S2/c1-21(17,18)15-5-2-6-16(8-7-15)22(19,20)10-3-4-12(14)11(13)9-10/h3-4,9H,2,5-8H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane?
1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane has a molecular weight of 370.86 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane is sourced from PubChem (CID 31814418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).