tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate

C19H31NO4S — CID 11696360

IUPACtert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H31NO4S/c1-6-7-8-9-10-17(20-18(21)24-19(3,4)5)25(22,23)16-13-11-15(2)12-14-16/h11-14,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyZAVRWPTYFNBPJY-UHFFFAOYSA-N
MW369.53 g/mol
LogP4.59
Rot. Bonds8

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

tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate (PubChem CID 11696360) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
PubChem CID11696360
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Nametert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate
SMILESCCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H31NO4S/c1-6-7-8-9-10-17(20-18(21)24-19(3,4)5)25(22,23)16-13-11-15(2)12-14-16/h11-14,17H,6-10H2,1-5H3,(H,20,21)
InChIKeyZAVRWPTYFNBPJY-UHFFFAOYSA-N
XLogP4.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 54.59
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

N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 4547646
N-Boc-(tosyl)methylamine
CID 10149431
Tert-butyl cyclohexyl(phenylsulfonyl)methylcarbamate
CID 11792387
(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
tert-butyl N-((4-(chlorosulfonyl)phenyl)methyl)carbamate
CID 101784491
tert-butyl N-{2-[4-(chlorosulfonyl)phenyl]ethyl}carbamate
CID 137965670
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
Ethyl (tosylmethyl)carbamate
CID 1725467
N-[alpha-(Phenylsulfonyl)-4-(trifluoromethyl)benzyl]carbamic acid tert-butyl ester
CID 45103093
tert-butyl N-[1-(benzenesulfonyl)-2-(2,4,5-trifluorophenyl)ethyl]carbamate
CID 134959363
Tert-butyl (5,5-difluoro-5-(phenylsulfonyl)pentyl)carbamate
CID 163297722

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate (CID 11696360) is tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate is CCCCCCC(NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
The InChIKey is ZAVRWPTYFNBPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-6-7-8-9-10-17(20-18(21)24-19(3,4)5)25(22,23)16-13-11-15(2)12-14-16/h11-14,17H,6-10H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate?
tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate has a molecular weight of 369.53 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-methylphenyl)sulfonylheptyl]carbamate is sourced from PubChem (CID 11696360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).