3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid

C14H22N2O4S — CID 142959686

IUPAC3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
SMILESCC(C)CN(CCCNC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-12(2)11-16(10-6-9-15-14(17)18)21(19,20)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18)
InChIKeyYAEXQFCMKUHROM-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.99
Rot. Bonds8

About 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid

3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid (PubChem CID 142959686) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid.

Molecular Properties

Compound Name3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
PubChem CID142959686
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
SMILESCC(C)CN(CCCNC(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H22N2O4S/c1-12(2)11-16(10-6-9-15-14(17)18)21(19,20)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18)
InChIKeyYAEXQFCMKUHROM-UHFFFAOYSA-N
XLogP1.99
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
3-[benzenesulfonyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82326496
N-[3-[benzyl(hydroxy)amino]propyl]-N-(2-methylpropyl)benzenesulfonamide
CID 10317422
3-[(3-acetyl-2-hydroxy-1H-indol-5-yl)sulfonyl-(2-methylpropyl)amino]propylcarbamic acid
CID 147619567
N-(2-methylprop-2-enyl)-N-(2-methylpropyl)benzenesulfonamide
CID 162407437
3-[(4-aminophenyl)sulfonyl-(2-hydroxy-2-methylpropyl)amino]propylcarbamic acid
CID 90997966
N-[(2S)-2-hydroxypropyl]-N-propylbenzenesulfonamide
CID 59164206
N-(benzenesulfonyl)-N-(3-methylbutyl)acetamide
CID 118271385
1-(benzenesulfonyl)-1-(2-methylpropyl)urea
CID 154208378
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methylbutyl)acetamide
CID 21380315
3-[benzenesulfonyl-[2-[benzenesulfonyl(2-carboxyethyl)amino]ethyl]amino]propanoic acid
CID 21496766
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]-(2-methylpropyl)amino]propanoic acid
CID 119190065

Frequently Asked Questions

What is the IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid?
The IUPAC name of 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid (CID 142959686) is 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid.
What is the SMILES notation for 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid?
The canonical SMILES for 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid is CC(C)CN(CCCNC(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid?
The InChIKey is YAEXQFCMKUHROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-12(2)11-16(10-6-9-15-14(17)18)21(19,20)13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid?
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid has a molecular weight of 314.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid is sourced from PubChem (CID 142959686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).