[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid

C13H20N2O4S — CID 175305554

IUPAC[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
SMILESCCCCN(c1ccccc1CNC(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-3-4-9-15(20(2,18)19)12-8-6-5-7-11(12)10-14-13(16)17/h5-8,14H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyQTBRALMLWCYJCB-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.02
Rot. Bonds7

About [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid

[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid (PubChem CID 175305554) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
PubChem CID175305554
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid
SMILESCCCCN(c1ccccc1CNC(=O)O)S(C)(=O)=O
InChIInChI=1S/C13H20N2O4S/c1-3-4-9-15(20(2,18)19)12-8-6-5-7-11(12)10-14-13(16)17/h5-8,14H,3-4,9-10H2,1-2H3,(H,16,17)
InChIKeyQTBRALMLWCYJCB-UHFFFAOYSA-N
XLogP2.02
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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 ≤ 103

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Related Compounds

tert-butyl N-[[2-[butyl(methylsulfonyl)amino]phenyl]methyl]carbamate
CID 118512508
N-[2-(aminomethyl)phenyl]-N-butylmethanesulfonamide;2,2,2-trifluoroacetic acid
CID 118512519
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]acetamide
CID 113069155
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)acetamide
CID 27255894
N-butyl-2-(2-ethyl-N-methylsulfonylanilino)-N-methylacetamide
CID 113154116
2-ethyl-N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]butanamide
CID 113069165
N-[2-(2-ethyl-N-methylsulfonylanilino)ethyl]-2-methylbenzamide
CID 113069169
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 53287737
4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 53286646
2-[benzyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-butylbutanamide
CID 132725700
3-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 113143416
3-(2-ethyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113142705

Frequently Asked Questions

What is the IUPAC name of [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid?
The IUPAC name of [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid (CID 175305554) is [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid.
What is the SMILES notation for [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid?
The canonical SMILES for [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid is CCCCN(c1ccccc1CNC(=O)O)S(C)(=O)=O.
What is the InChIKey of [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid?
The InChIKey is QTBRALMLWCYJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-3-4-9-15(20(2,18)19)12-8-6-5-7-11(12)10-14-13(16)17/h5-8,14H,3-4,9-10H2,1-2H3,(H,16,17).
What are the key properties of [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid?
[2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid has a molecular weight of 300.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butyl(methylsulfonyl)amino]phenyl]methylcarbamic acid is sourced from PubChem (CID 175305554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).