1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane

C19H22F2N2O4S2 — CID 52559280

IUPAC1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C19H22F2N2O4S2/c1-14-12-16(20)4-6-18(14)28(24,25)22-8-3-9-23(11-10-22)29(26,27)19-7-5-17(21)13-15(19)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyRPRZDKJDDVVHMB-UHFFFAOYSA-N
MW444.53 g/mol
LogP2.67
Rot. Bonds4

About 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane (PubChem CID 52559280) has the molecular formula C19H22F2N2O4S2 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
PubChem CID52559280
Molecular FormulaC19H22F2N2O4S2
Molecular Weight444.53 g/mol
Exact Mass444.10
IUPAC Name1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1cc(F)ccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C19H22F2N2O4S2/c1-14-12-16(20)4-6-18(14)28(24,25)22-8-3-9-23(11-10-22)29(26,27)19-7-5-17(21)13-15(19)2/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyRPRZDKJDDVVHMB-UHFFFAOYSA-N
XLogP2.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluoro-2-methylphenyl)sulfonyl-4,4-dimethylpiperidine
CID 110738659
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(3-fluorophenyl)sulfonylpiperazine
CID 46633054
N-tert-butyl-4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 110811982
1-(4-fluoro-2-methylphenyl)sulfonyl-4-(2-methylpropyl)piperazine
CID 113072902
3-[4-(4-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334812
[4-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110810478
methyl 4-(4-fluoro-2-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818500
(3R)-1-(4-fluoro-2-methylphenyl)sulfonylpiperidin-3-amine
CID 93274616
4-(4-fluoro-2-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811980
1-(4-fluoro-2-methylphenyl)sulfonyl-1,4-diazepan-5-one
CID 30668162
1-(2-ethylphenyl)-4-(4-fluoro-2-methylphenyl)sulfonylpiperazine
CID 113075851
1-(4-fluoro-2-methylphenyl)sulfonylpiperidine-3-sulfonamide
CID 61132278

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane (CID 52559280) is 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane is Cc1cc(F)ccc1S(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2C)CC1.
What is the InChIKey of 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is RPRZDKJDDVVHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S2/c1-14-12-16(20)4-6-18(14)28(24,25)22-8-3-9-23(11-10-22)29(26,27)19-7-5-17(21)13-15(19)2/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 444.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 52559280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).