1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane

C23H24N2O4S2 — CID 166194214

IUPAC1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N2O4S2/c26-30(27,21-12-5-2-6-13-21)24-16-9-17-25(19-18-24)31(28,29)23-15-8-7-14-22(23)20-10-3-1-4-11-20/h1-8,10-15H,9,16-19H2
InChIKeyMRDYZUQWUPYMLC-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.44
Rot. Bonds5

About 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane

1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane (PubChem CID 166194214) has the molecular formula C23H24N2O4S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
PubChem CID166194214
Molecular FormulaC23H24N2O4S2
Molecular Weight456.59 g/mol
Exact Mass456.12
IUPAC Name1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C23H24N2O4S2/c26-30(27,21-12-5-2-6-13-21)24-16-9-17-25(19-18-24)31(28,29)23-15-8-7-14-22(23)20-10-3-1-4-11-20/h1-8,10-15H,9,16-19H2
InChIKeyMRDYZUQWUPYMLC-UHFFFAOYSA-N
XLogP3.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 56541578
4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
CID 51116230
2-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 52565659
4-(benzenesulfonyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110799693
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
1,3-bis(benzenesulfonyl)imidazolidine
CID 1354022
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110797764
1,3-bis(benzenesulfonyl)-1,3-diazocane
CID 13382390
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
7-(2-phenylphenyl)sulfonyl-3λ6-thia-7-azabicyclo[3.3.1]nonane 3,3-dioxide
CID 167886953

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane (CID 166194214) is 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is MRDYZUQWUPYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S2/c26-30(27,21-12-5-2-6-13-21)24-16-9-17-25(19-18-24)31(28,29)23-15-8-7-14-22(23)20-10-3-1-4-11-20/h1-8,10-15H,9,16-19H2.
What are the key properties of 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane?
1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 456.59 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 166194214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).