benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate

C26H30N2O5S — CID 25101903

IUPACbenzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
SMILESCC(C)ON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5S/c1-21(2)33-28(19-9-18-27-26(29)32-20-22-10-5-3-6-11-22)34(30,31)25-16-14-24(15-17-25)23-12-7-4-8-13-23/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29)
InChIKeyMJJZZBOYZDSWEY-UHFFFAOYSA-N
MW482.60 g/mol
LogP5.00
Rot. Bonds11

About benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate

benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate (PubChem CID 25101903) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
PubChem CID25101903
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Namebenzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate
SMILESCC(C)ON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H30N2O5S/c1-21(2)33-28(19-9-18-27-26(29)32-20-22-10-5-3-6-11-22)34(30,31)25-16-14-24(15-17-25)23-12-7-4-8-13-23/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29)
InChIKeyMJJZZBOYZDSWEY-UHFFFAOYSA-N
XLogP5.00
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.60
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[benzenesulfonyl(3-methylbutyl)amino]propyl]carbamate
CID 71146142
benzyl N-[(3R)-4-(hydroxyamino)-4-oxo-3-[phenylmethoxy-(4-phenylphenyl)sulfonylamino]butyl]carbamate
CID 25101905
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[3-[(4-phenyl-3-propan-2-yloxyphenyl)sulfonylamino]propyl]carbamate
CID 67159223
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[6-(methylamino)hexyl]carbamate
CID 14423361

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate?
The IUPAC name of benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate (CID 25101903) is benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate is CC(C)ON(CCCNC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate?
The InChIKey is MJJZZBOYZDSWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c1-21(2)33-28(19-9-18-27-26(29)32-20-22-10-5-3-6-11-22)34(30,31)25-16-14-24(15-17-25)23-12-7-4-8-13-23/h3-8,10-17,21H,9,18-20H2,1-2H3,(H,27,29).
What are the key properties of benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate?
benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate has a molecular weight of 482.60 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(4-phenylphenyl)sulfonyl-propan-2-yloxyamino]propyl]carbamate is sourced from PubChem (CID 25101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).