[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate

C14H20BrNO4S — CID 142688198

IUPAC[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate
SMILESCCCO/N=C(\CBr)c1cccc(OS(=O)(=O)CCC)c1
InChIInChI=1S/C14H20BrNO4S/c1-3-8-19-16-14(11-15)12-6-5-7-13(10-12)20-21(17,18)9-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3/b16-14+
InChIKeyYUPPSJNJNLVCSG-JQIJEIRASA-N
MW378.29 g/mol
LogP3.33
Rot. Bonds9

About [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate

[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate (PubChem CID 142688198) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate
PubChem CID142688198
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate
SMILESCCCO/N=C(\CBr)c1cccc(OS(=O)(=O)CCC)c1
InChIInChI=1S/C14H20BrNO4S/c1-3-8-19-16-14(11-15)12-6-5-7-13(10-12)20-21(17,18)9-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3/b16-14+
InChIKeyYUPPSJNJNLVCSG-JQIJEIRASA-N
XLogP3.33
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 2-[1-[(2Z)-2-propoxyimino-2-(3-propylsulfonyloxyphenyl)ethyl]indol-3-yl]acetate
CID 142688179
3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]benzoic acid
CID 87813061
(3-cyanophenyl) propane-1-sulfonate
CID 174308289
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
[3,4-bis(propylsulfonyloxy)phenyl] propane-1-sulfonate
CID 21102713
2-[2-[(2Z)-2-[3-(4-methoxyphenoxy)phenyl]-2-propoxyiminoethoxy]phenyl]acetic acid
CID 87817381
3-propoxybenzamide
CID 22311435
2-bromo-1-(3-butoxyphenyl)ethanone
CID 22121403
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
sodium 2-[3-[(2Z)-2-(3-phenoxyphenyl)-2-propoxyiminoethoxy]-5-propan-2-yloxyphenyl]acetate
CID 142688168
(3-bromo-2-fluorophenyl)-(3-propoxyphenyl)methanone
CID 106647344

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate?
The IUPAC name of [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate (CID 142688198) is [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate?
The canonical SMILES for [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate is CCCO/N=C(\CBr)c1cccc(OS(=O)(=O)CCC)c1.
What is the InChIKey of [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate?
The InChIKey is YUPPSJNJNLVCSG-JQIJEIRASA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-3-8-19-16-14(11-15)12-6-5-7-13(10-12)20-21(17,18)9-4-2/h5-7,10H,3-4,8-9,11H2,1-2H3/b16-14+.
What are the key properties of [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate?
[3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate has a molecular weight of 378.29 g/mol, XLogP of 3.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-C-(bromomethyl)-N-propoxycarbonimidoyl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 142688198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).