benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate

C19H22N2O4S — CID 110799291

IUPACbenzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c22-19(25-16-17-8-3-1-4-9-17)20-12-7-13-21(15-14-20)26(23,24)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2
InChIKeyHUONOGCFIYPWSP-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.72
Rot. Bonds4

About benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate

benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate (PubChem CID 110799291) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
PubChem CID110799291
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Namebenzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H22N2O4S/c22-19(25-16-17-8-3-1-4-9-17)20-12-7-13-21(15-14-20)26(23,24)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2
InChIKeyHUONOGCFIYPWSP-UHFFFAOYSA-N
XLogP2.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate (CID 110799291) is benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate is O=C(OCc1ccccc1)N1CCCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is HUONOGCFIYPWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c22-19(25-16-17-8-3-1-4-9-17)20-12-7-13-21(15-14-20)26(23,24)18-10-5-2-6-11-18/h1-6,8-11H,7,12-16H2.
What are the key properties of benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate?
benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 374.46 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110799291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).