butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate

C19H23NO5S — CID 12965374

IUPACbutyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23NO5S/c1-3-4-14-25-19(21)20-18(15-10-12-16(24-2)13-11-15)26(22,23)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,20,21)
InChIKeyLAMMVTXWAPNICE-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.69
Rot. Bonds8

About butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate

butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate (PubChem CID 12965374) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
PubChem CID12965374
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Namebutyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H23NO5S/c1-3-4-14-25-19(21)20-18(15-10-12-16(24-2)13-11-15)26(22,23)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,20,21)
InChIKeyLAMMVTXWAPNICE-UHFFFAOYSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[benzenesulfonyl-(4-bromophenyl)methyl]carbamate
CID 12965365
butyl N-(1-phenylethyl)carbamate
CID 571821
butyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 132577582
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
2-(benzenesulfonyl)-1-(4-methoxyphenyl)butan-1-one
CID 10734330
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
1-[benzenesulfonyl(phenyl)methyl]-4-methoxybenzene
CID 101481324
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
methyl 3-(butoxycarbonylamino)-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87282650
4-[(1R)-1-(butoxycarbonylamino)ethyl]benzoic acid
CID 91012324
3-(benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 3135155

Frequently Asked Questions

What is the IUPAC name of butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The IUPAC name of butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate (CID 12965374) is butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate.
What is the SMILES notation for butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The canonical SMILES for butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate is CCCCOC(=O)NC(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
The InChIKey is LAMMVTXWAPNICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-3-4-14-25-19(21)20-18(15-10-12-16(24-2)13-11-15)26(22,23)17-8-6-5-7-9-17/h5-13,18H,3-4,14H2,1-2H3,(H,20,21).
What are the key properties of butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate?
butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate has a molecular weight of 377.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[benzenesulfonyl-(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 12965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).