tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate

C13H20N2O4S — CID 8500958

IUPACtert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate
SMILESCc1ccc(C)c(S(=O)(=O)NNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O4S/c1-9-6-7-10(2)11(8-9)20(17,18)15-14-12(16)19-13(3,4)5/h6-8,15H,1-5H3,(H,14,16)
InChIKeyGSJMPKKLLQMILR-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.02
Rot. Bonds3

About tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate

tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate (PubChem CID 8500958) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate
PubChem CID8500958
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate
SMILESCc1ccc(C)c(S(=O)(=O)NNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C13H20N2O4S/c1-9-6-7-10(2)11(8-9)20(17,18)15-14-12(16)19-13(3,4)5/h6-8,15H,1-5H3,(H,14,16)
InChIKeyGSJMPKKLLQMILR-UHFFFAOYSA-N
XLogP2.02
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N'-(2,5-dimethylphenyl)sulfonylbenzohydrazide
CID 26951527
tert-butyl N-[(2-chlorophenyl)sulfonylamino]carbamate
CID 8500976
tert-butyl N-[(2,3-dichlorophenyl)sulfonylamino]carbamate
CID 8500966
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
1,3-bis[(2,5-dimethylphenyl)sulfonyl]urea
CID 134090359
tert-butyl N-[(3,4-dichlorophenyl)sulfonylamino]carbamate
CID 8500952
1-(2-chlorophenyl)-3-[(2,5-dimethylphenyl)sulfonylamino]urea
CID 24819123
tert-butyl N-[(3,5-dichlorophenyl)sulfonylamino]carbamate
CID 8500975
tert-butyl N-[(3-aminophenyl)sulfonylamino]carbamate
CID 59912049
N'-(2,5-dichlorophenyl)sulfonyl-2,5-dimethylbenzenesulfonohydrazide
CID 8523597
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzenesulfonic acid
CID 118978078
ethyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]sulfamoyl]benzoate
CID 8500965

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate?
The IUPAC name of tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate (CID 8500958) is tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate?
The canonical SMILES for tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate is Cc1ccc(C)c(S(=O)(=O)NNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate?
The InChIKey is GSJMPKKLLQMILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9-6-7-10(2)11(8-9)20(17,18)15-14-12(16)19-13(3,4)5/h6-8,15H,1-5H3,(H,14,16).
What are the key properties of tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate?
tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate has a molecular weight of 300.38 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,5-dimethylphenyl)sulfonylamino]carbamate is sourced from PubChem (CID 8500958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).