1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane

C16H26N2O4S2 — CID 110799671

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H26N2O4S2/c1-4-12-23(19,20)17-8-5-9-18(11-10-17)24(21,22)16-7-6-14(2)15(3)13-16/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyRXBGPWYIATULKT-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.74
Rot. Bonds5

About 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane

1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane (PubChem CID 110799671) has the molecular formula C16H26N2O4S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
PubChem CID110799671
Molecular FormulaC16H26N2O4S2
Molecular Weight374.53 g/mol
Exact Mass374.13
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
SMILESCCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C16H26N2O4S2/c1-4-12-23(19,20)17-8-5-9-18(11-10-17)24(21,22)16-7-6-14(2)15(3)13-16/h6-7,13H,4-5,8-12H2,1-3H3
InChIKeyRXBGPWYIATULKT-UHFFFAOYSA-N
XLogP1.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799629
2-(3,4-dimethylphenyl)-1-(4-propylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810266
1,4-bis(propylsulfonyl)-1,4-diazepane
CID 52744132
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-(benzenesulfonyl)-4-propylsulfonylpiperazine
CID 719624
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
1-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperidin-4-amine
CID 60819969
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane (CID 110799671) is 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane is CCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane?
The InChIKey is RXBGPWYIATULKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S2/c1-4-12-23(19,20)17-8-5-9-18(11-10-17)24(21,22)16-7-6-14(2)15(3)13-16/h6-7,13H,4-5,8-12H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane?
1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane has a molecular weight of 374.53 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane is sourced from PubChem (CID 110799671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).