4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide

C13H21N3O4S2 — CID 56806267

IUPAC4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(N)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C13H21N3O4S2/c1-11-4-5-13(12(2)10-11)21(17,18)15-6-3-7-16(9-8-15)22(14,19)20/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19,20)
InChIKeyOJNQZWQIDCTKHZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP0.20
Rot. Bonds3

About 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide

4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide (PubChem CID 56806267) has the molecular formula C13H21N3O4S2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
PubChem CID56806267
Molecular FormulaC13H21N3O4S2
Molecular Weight347.46 g/mol
Exact Mass347.10
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(N)(=O)=O)CC2)c(C)c1
InChIInChI=1S/C13H21N3O4S2/c1-11-4-5-13(12(2)10-11)21(17,18)15-6-3-7-16(9-8-15)22(14,19)20/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19,20)
InChIKeyOJNQZWQIDCTKHZ-UHFFFAOYSA-N
XLogP0.20
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799630
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
1,4-bis[(4-fluoro-2-methylphenyl)sulfonyl]-1,4-diazepane
CID 52559280
1-(2,4-dimethylphenyl)sulfonylpiperidin-3-amine
CID 43120028
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1-oxide
CID 110721585
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721448
1-(2,4-dimethylphenyl)sulfonyl-4-(2-methylphenyl)piperazine
CID 6465958
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
1-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)sulfonylpiperazine
CID 2137811
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide (CID 56806267) is 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide is Cc1ccc(S(=O)(=O)N2CCCN(S(N)(=O)=O)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
The InChIKey is OJNQZWQIDCTKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S2/c1-11-4-5-13(12(2)10-11)21(17,18)15-6-3-7-16(9-8-15)22(14,19)20/h4-5,10H,3,6-9H2,1-2H3,(H2,14,19,20).
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide?
4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide has a molecular weight of 347.46 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 56806267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).