tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate

C20H26N2O6S2 — CID 160689143

IUPACtert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(C)N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26N2O6S2/c1-15-7-11-17(12-8-15)29(24,25)21(6)22(19(23)28-20(3,4)5)30(26,27)18-13-9-16(2)10-14-18/h7-14H,1-6H3
InChIKeyDTISKFBGOMZOMN-UHFFFAOYSA-N
MW454.57 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate

tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 160689143) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
PubChem CID160689143
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC Nametert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
SMILESCc1ccc(S(=O)(=O)N(C)N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H26N2O6S2/c1-15-7-11-17(12-8-15)29(24,25)21(6)22(19(23)28-20(3,4)5)30(26,27)18-13-9-16(2)10-14-18/h7-14H,1-6H3
InChIKeyDTISKFBGOMZOMN-UHFFFAOYSA-N
XLogP3.46
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(1R,5S)-6-oxabicyclo[3.1.0]hexan-3-yl]carbamate
CID 10991820
tert-butyl (4-methylphenyl)sulfonylformate
CID 175694801
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl N,N-bis(4-methylphenyl)carbamate
CID 139528055
ethyl N-methyl-N-(4-methylphenyl)sulfonylcarbamate
CID 12963006
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
CID 90358865
tert-butyl N-(4-methylphenyl)sulfonyl-N-(7-oxospiro[2.4]hept-5-en-6-yl)carbamate
CID 11188083
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate (CID 160689143) is tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate is Cc1ccc(S(=O)(=O)N(C)N(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is DTISKFBGOMZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-15-7-11-17(12-8-15)29(24,25)21(6)22(19(23)28-20(3,4)5)30(26,27)18-13-9-16(2)10-14-18/h7-14H,1-6H3.
What are the key properties of tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate?
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 454.57 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 160689143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).