benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate

C22H30N2O4S — CID 71146142

IUPACbenzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
SMILESCC(C)CCN(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-19(2)14-17-24(29(26,27)21-12-7-4-8-13-21)16-9-15-23-22(25)28-18-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,23,25)
InChIKeyCFIVXHIETDSPNP-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.04
Rot. Bonds11

About benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate

benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate (PubChem CID 71146142) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
PubChem CID71146142
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Namebenzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
SMILESCC(C)CCN(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H30N2O4S/c1-19(2)14-17-24(29(26,27)21-12-7-4-8-13-21)16-9-15-23-22(25)28-18-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,23,25)
InChIKeyCFIVXHIETDSPNP-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
CID 25101903
3-[benzenesulfonyl(2-methylpropyl)amino]propylcarbamic acid
CID 142959686
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-2-oxopropyl]carbamate
CID 134877448
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[(2S,3R)-3-hydroxy-4-[3-methylbutyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 508286
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate (CID 71146142) is benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate is CC(C)CCN(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate?
The InChIKey is CFIVXHIETDSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-19(2)14-17-24(29(26,27)21-12-7-4-8-13-21)16-9-15-23-22(25)28-18-20-10-5-3-6-11-20/h3-8,10-13,19H,9,14-18H2,1-2H3,(H,23,25).
What are the key properties of benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate?
benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate has a molecular weight of 418.56 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate is sourced from PubChem (CID 71146142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).