benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate

C22H29NO4S — CID 3418933

IUPACbenzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
SMILESCCCCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-9-12-21(28(25,26)20-15-13-18(2)14-16-20)23-22(24)27-17-19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,3-5,9,12,17H2,1-2H3,(H,23,24)
InChIKeyZQGDYINMIMYNCY-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.99
Rot. Bonds10

About benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate

benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate (PubChem CID 3418933) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
PubChem CID3418933
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC Namebenzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
SMILESCCCCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H29NO4S/c1-3-4-5-9-12-21(28(25,26)20-15-13-18(2)14-16-20)23-22(24)27-17-19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,3-5,9,12,17H2,1-2H3,(H,23,24)
InChIKeyZQGDYINMIMYNCY-UHFFFAOYSA-N
XLogP4.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.99
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-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274103
benzyl N-[(2S)-1-fluorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 44157972
(S)-benzyl 6-guanidino-1-(phenylsulfonyl)hex-1-en-3-ylcarbamate
CID 46882015
Benzyl (3-((4-methylphenyl)sulfonamido)propyl)carbamate
CID 265307
Benzyl N-(4-(P-tosyloxy)cyclohexyl)carbamate
CID 5175343
2-(4-Methylphenyl)sulfonylethyl 2-(phenylmethoxycarbonylamino)acetate
CID 277810
(S)-3-(benzyloxycarbonylamino)-5-(phenylsulfonyl)pent-4-enoic acid
CID 46933019
2-(Phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
CID 5205324
benzyl N-[1-(chlorosulfonyl)-4-phenylbutan-2-yl]carbamate
CID 21594320
(S) 2-(Benzyloxycarbonylamino) 4-(neopentyloxysulfonyl)butyl thioacetate
CID 155291148
Benzyl (2-(phenylsulfonyl)-2-(thiophen-2-yl)ethyl)carbamate
CID 18574180
tert-butyl N-[2-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 11640052

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The IUPAC name of benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate (CID 3418933) is benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate.
What is the SMILES notation for benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The canonical SMILES for benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate is CCCCCCC(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The InChIKey is ZQGDYINMIMYNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-3-4-5-9-12-21(28(25,26)20-15-13-18(2)14-16-20)23-22(24)27-17-19-10-7-6-8-11-19/h6-8,10-11,13-16,21H,3-5,9,12,17H2,1-2H3,(H,23,24).
What are the key properties of benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate has a molecular weight of 403.54 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate is sourced from PubChem (CID 3418933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).