benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate

C22H28N2O6S — CID 15408466

IUPACbenzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
SMILESCCCCC(CCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6S/c1-2-3-12-19(24(26)27)15-16-21(31(28,29)20-13-8-5-9-14-20)23-22(25)30-17-18-10-6-4-7-11-18/h4-11,13-14,19,21H,2-3,12,15-17H2,1H3,(H,23,25)
InChIKeyBDGCUKLPJCUBIV-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.33
Rot. Bonds12

About benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate

benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate (PubChem CID 15408466) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
PubChem CID15408466
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Namebenzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate
SMILESCCCCC(CCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C22H28N2O6S/c1-2-3-12-19(24(26)27)15-16-21(31(28,29)20-13-8-5-9-14-20)23-22(25)30-17-18-10-6-4-7-11-18/h4-11,13-14,19,21H,2-3,12,15-17H2,1H3,(H,23,25)
InChIKeyBDGCUKLPJCUBIV-UHFFFAOYSA-N
XLogP4.33
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[1-(4-methylphenyl)sulfonylpentyl]carbamate
CID 14949492
benzyl N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]carbamate
CID 14949493
benzyl N-(1-aminobutyl)carbamate
CID 3840640
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
4-bromo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 67840637
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
chloromethyl (2S)-2-(phenylmethoxycarbonylamino)hexanoate
CID 171393372
5-ethylsulfonyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 103690229
methyl (3S)-2-(4-nitrophenyl)sulfonyl-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 135064942
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
1-(phenylmethoxycarbonylamino)butyl methanesulfonate
CID 89158440

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate?
The IUPAC name of benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate (CID 15408466) is benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate.
What is the SMILES notation for benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate?
The canonical SMILES for benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate is CCCCC(CCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate?
The InChIKey is BDGCUKLPJCUBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-2-3-12-19(24(26)27)15-16-21(31(28,29)20-13-8-5-9-14-20)23-22(25)30-17-18-10-6-4-7-11-18/h4-11,13-14,19,21H,2-3,12,15-17H2,1H3,(H,23,25).
What are the key properties of benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate?
benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate has a molecular weight of 448.54 g/mol, XLogP of 4.33, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(benzenesulfonyl)-4-nitrooctyl]carbamate is sourced from PubChem (CID 15408466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).