benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate

C17H19BrN2O4S — CID 172676298

IUPACbenzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate
SMILESO=C(NCCCNS(=O)(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4S/c18-15-7-9-16(10-8-15)25(22,23)20-12-4-11-19-17(21)24-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2,(H,19,21)
InChIKeyZPJZAZAASQDQAE-UHFFFAOYSA-N
MW427.32 g/mol
LogP3.04
Rot. Bonds8

About benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate

benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate (PubChem CID 172676298) has the molecular formula C17H19BrN2O4S and a molecular weight of 427.32 g/mol. Its IUPAC name is benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate
PubChem CID172676298
Molecular FormulaC17H19BrN2O4S
Molecular Weight427.32 g/mol
Exact Mass426.02
IUPAC Namebenzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate
SMILESO=C(NCCCNS(=O)(=O)c1ccc(Br)cc1)OCc1ccccc1
InChIInChI=1S/C17H19BrN2O4S/c18-15-7-9-16(10-8-15)25(22,23)20-12-4-11-19-17(21)24-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2,(H,19,21)
InChIKeyZPJZAZAASQDQAE-UHFFFAOYSA-N
XLogP3.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate (CID 172676298) is benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate is O=C(NCCCNS(=O)(=O)c1ccc(Br)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate?
The InChIKey is ZPJZAZAASQDQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4S/c18-15-7-9-16(10-8-15)25(22,23)20-12-4-11-19-17(21)24-13-14-5-2-1-3-6-14/h1-3,5-10,20H,4,11-13H2,(H,19,21).
What are the key properties of benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate?
benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate has a molecular weight of 427.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(4-bromophenyl)sulfonylamino]propyl]carbamate is sourced from PubChem (CID 172676298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).