tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate

C23H35NO6S — CID 10551649

IUPACtert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C23H35NO6S/c1-8-19(21(28-9-2)29-10-3)12-11-17-24(22(25)30-23(5,6)7)31(26,27)20-15-13-18(4)14-16-20/h1,13-16,19,21H,9-12,17H2,2-7H3
InChIKeyKIHQLAAYNHHEBN-UHFFFAOYSA-N
MW453.60 g/mol
LogP4.35
Rot. Bonds11

About tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 10551649) has the molecular formula C23H35NO6S and a molecular weight of 453.60 g/mol. Its IUPAC name is tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID10551649
Molecular FormulaC23H35NO6S
Molecular Weight453.60 g/mol
Exact Mass453.22
IUPAC Nametert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
SMILESC#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC
InChIInChI=1S/C23H35NO6S/c1-8-19(21(28-9-2)29-10-3)12-11-17-24(22(25)30-23(5,6)7)31(26,27)20-15-13-18(4)14-16-20/h1,13-16,19,21H,9-12,17H2,2-7H3
InChIKeyKIHQLAAYNHHEBN-UHFFFAOYSA-N
XLogP4.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10767988
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
ethyl N-(3-methylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 163464803
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 101071338
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537
(3R)-6-[carbamimidoyl-(4-methylphenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 91884942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate (CID 10551649) is tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate is C#CC(CCCN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(OCC)OCC.
What is the InChIKey of tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is KIHQLAAYNHHEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6S/c1-8-19(21(28-9-2)29-10-3)12-11-17-24(22(25)30-23(5,6)7)31(26,27)20-15-13-18(4)14-16-20/h1,13-16,19,21H,9-12,17H2,2-7H3.
What are the key properties of tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 453.60 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 10551649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).