methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate

C13H20N2O4S — CID 39769688

IUPACmethyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate
SMILESCOC(=O)NNS(=O)(=O)c1ccc(CCC(C)C)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(2)4-5-11-6-8-12(9-7-11)20(17,18)15-14-13(16)19-3/h6-10,15H,4-5H2,1-3H3,(H,14,16)
InChIKeySZJCMSCBQKOCEJ-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.82
Rot. Bonds6

About methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate

methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate (PubChem CID 39769688) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate
PubChem CID39769688
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Namemethyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate
SMILESCOC(=O)NNS(=O)(=O)c1ccc(CCC(C)C)cc1
InChIInChI=1S/C13H20N2O4S/c1-10(2)4-5-11-6-8-12(9-7-11)20(17,18)15-14-13(16)19-3/h6-10,15H,4-5H2,1-3H3,(H,14,16)
InChIKeySZJCMSCBQKOCEJ-UHFFFAOYSA-N
XLogP1.82
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.82
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

methyl N-[(4-methylphenyl)sulfonylamino]carbamate
CID 795389
2-(1,1-dioxothiolan-3-yl)-N'-[4-(3-methylbutyl)phenyl]sulfonylacetohydrazide
CID 55428858
sodium 4-(3-methylbutyl)benzenesulfonate
CID 23686331
N-[2-(methylamino)ethyl]-4-(3-methylbutyl)benzenesulfonamide;hydrochloride
CID 119973213
N-(3-acetylphenyl)-4-(3-methylbutyl)benzenesulfonamide
CID 39769711
N'-(4-bromophenyl)sulfonyl-3-methylbutanehydrazide
CID 26951710
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(3-methylbutyl)benzenesulfonamide
CID 119968036
methyl N-[(3,5-dichlorophenyl)sulfonylamino]carbamate
CID 8501036
N-[3-(methanesulfonamido)-4-methoxyphenyl]-4-(3-methylbutyl)benzenesulfonamide
CID 55559864
2-hydroxy-N'-[4-(2-methylpropyl)phenyl]sulfonylbenzohydrazide
CID 39324521
N-[3-chloro-4-(methanesulfonamido)phenyl]-4-(3-methylbutyl)benzenesulfonamide
CID 35545776
methyl N-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]carbamate
CID 8501015

Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate?
The IUPAC name of methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate (CID 39769688) is methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate.
What is the SMILES notation for methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate?
The canonical SMILES for methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate is COC(=O)NNS(=O)(=O)c1ccc(CCC(C)C)cc1.
What is the InChIKey of methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate?
The InChIKey is SZJCMSCBQKOCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(2)4-5-11-6-8-12(9-7-11)20(17,18)15-14-13(16)19-3/h6-10,15H,4-5H2,1-3H3,(H,14,16).
What are the key properties of methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate?
methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate has a molecular weight of 300.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-(3-methylbutyl)phenyl]sulfonylamino]carbamate is sourced from PubChem (CID 39769688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).