butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate

C18H20BrNO4S — CID 12965365

IUPACbutyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20BrNO4S/c1-2-3-13-24-18(21)20-17(14-9-11-15(19)12-10-14)25(22,23)16-7-5-4-6-8-16/h4-12,17H,2-3,13H2,1H3,(H,20,21)
InChIKeyCDTDYCLZHVGRHC-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.45
Rot. Bonds7

About butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate

butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate (PubChem CID 12965365) has the molecular formula C18H20BrNO4S and a molecular weight of 426.33 g/mol. Its IUPAC name is butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
PubChem CID12965365
Molecular FormulaC18H20BrNO4S
Molecular Weight426.33 g/mol
Exact Mass425.03
IUPAC Namebutyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20BrNO4S/c1-2-3-13-24-18(21)20-17(14-9-11-15(19)12-10-14)25(22,23)16-7-5-4-6-8-16/h4-12,17H,2-3,13H2,1H3,(H,20,21)
InChIKeyCDTDYCLZHVGRHC-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
CID 12965374
butyl N-[1-(4-bromophenyl)-2-oxohexyl]carbamate
CID 174741903
butyl N-(1-phenylethyl)carbamate
CID 571821
4-[1-(butoxycarbonylamino)ethyl]benzoic acid
CID 151330603
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
ethyl 2-(benzenesulfonyl)-3-(4-bromophenyl)-3-oxopropanoate
CID 141375236
butyl 2-[1-(4-bromophenyl)ethylcarbamoylamino]benzoate
CID 3692133
butyl N-[1-(4-hydroxyphenyl)ethyl]carbamate
CID 22382006
butyl N-(phenylsulfamoyl)carbamate
CID 131732175
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
butyl N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 151882072
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 54463511

Frequently Asked Questions

What is the IUPAC name of butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate?
The IUPAC name of butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate (CID 12965365) is butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate.
What is the SMILES notation for butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate?
The canonical SMILES for butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate is CCCCOC(=O)NC(c1ccc(Br)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate?
The InChIKey is CDTDYCLZHVGRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO4S/c1-2-3-13-24-18(21)20-17(14-9-11-15(19)12-10-14)25(22,23)16-7-5-4-6-8-16/h4-12,17H,2-3,13H2,1H3,(H,20,21).
What are the key properties of butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate?
butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate has a molecular weight of 426.33 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate is sourced from PubChem (CID 12965365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).