tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate

C21H32ClN5O6S2 — CID 54320023

IUPACtert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate
SMILESCN(C)S(=O)(=O)n1cnc(CCCCNS(=O)(=O)N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H32ClN5O6S2/c1-21(2,3)33-20(28)27(14-17-9-11-18(22)12-10-17)34(29,30)24-13-7-6-8-19-15-26(16-23-19)35(31,32)25(4)5/h9-12,15-16,24H,6-8,13-14H2,1-5H3
InChIKeySQYWHJCOIXTZBK-UHFFFAOYSA-N
MW550.10 g/mol
LogP2.79
Rot. Bonds11

About tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate

tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate (PubChem CID 54320023) has the molecular formula C21H32ClN5O6S2 and a molecular weight of 550.10 g/mol. Its IUPAC name is tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate
PubChem CID54320023
Molecular FormulaC21H32ClN5O6S2
Molecular Weight550.10 g/mol
Exact Mass549.15
IUPAC Nametert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate
SMILESCN(C)S(=O)(=O)n1cnc(CCCCNS(=O)(=O)N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H32ClN5O6S2/c1-21(2,3)33-20(28)27(14-17-9-11-18(22)12-10-17)34(29,30)24-13-7-6-8-19-15-26(16-23-19)35(31,32)25(4)5/h9-12,15-16,24H,6-8,13-14H2,1-5H3
InChIKeySQYWHJCOIXTZBK-UHFFFAOYSA-N
XLogP2.79
TPSA130.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.10
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-chlorophenyl)methyl]-N-methylsulfonylcarbamate
CID 1484576
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tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344
2-[(4-chlorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
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CID 162196001
methyl 3-[1-[(4-chlorophenyl)methyl]imidazol-4-yl]propanoate
CID 167957271
tert-butyl 2-[(4-chlorophenyl)methyl-methylamino]propanoate
CID 64689110
tert-butyl N-[[4-(4-chlorophenyl)phenyl]methyl]carbamate
CID 52904827
N-tert-butyl-N'-[(4-chlorophenyl)methyl]-N'-methylbutane-1,4-diamine
CID 55069035
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
CID 10644376
tert-butyl 3-[(4-chlorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 166358344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate (CID 54320023) is tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate is CN(C)S(=O)(=O)n1cnc(CCCCNS(=O)(=O)N(Cc2ccc(Cl)cc2)C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate?
The InChIKey is SQYWHJCOIXTZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O6S2/c1-21(2,3)33-20(28)27(14-17-9-11-18(22)12-10-17)34(29,30)24-13-7-6-8-19-15-26(16-23-19)35(31,32)25(4)5/h9-12,15-16,24H,6-8,13-14H2,1-5H3.
What are the key properties of tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate?
tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate has a molecular weight of 550.10 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chlorophenyl)methyl]-N-[4-[1-(dimethylsulfamoyl)imidazol-4-yl]butylsulfamoyl]carbamate is sourced from PubChem (CID 54320023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).