tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate

C28H39NO4S2 — CID 129160483

IUPACtert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate
SMILESCc1ccc(SC[C@H]2[C@H](c3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc3)C2(C)C)cc1
InChIInChI=1S/C28H39NO4S2/c1-19-10-14-21(15-11-19)34-18-23-24(28(23,8)9)20-12-16-22(17-13-20)35(31,32)29(26(2,3)4)25(30)33-27(5,6)7/h10-17,23-24H,18H2,1-9H3/t23-,24-/m0/s1
InChIKeyPIXRATFYJBABKZ-ZEQRLZLVSA-N
MW517.76 g/mol
LogP7.25
Rot. Bonds6

About tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate

tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate (PubChem CID 129160483) has the molecular formula C28H39NO4S2 and a molecular weight of 517.76 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate
PubChem CID129160483
Molecular FormulaC28H39NO4S2
Molecular Weight517.76 g/mol
Exact Mass517.23
IUPAC Nametert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate
SMILESCc1ccc(SC[C@H]2[C@H](c3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc3)C2(C)C)cc1
InChIInChI=1S/C28H39NO4S2/c1-19-10-14-21(15-11-19)34-18-23-24(28(23,8)9)20-12-16-22(17-13-20)35(31,32)29(26(2,3)4)25(30)33-27(5,6)7/h10-17,23-24H,18H2,1-9H3/t23-,24-/m0/s1
InChIKeyPIXRATFYJBABKZ-ZEQRLZLVSA-N
XLogP7.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate with MolForge

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Related Compounds

trans-(1R,3R)-3-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 130448644
tert-butyl N-tert-butyl-N-[4-[(1S)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 175715301
tert-butyl N-tert-butyl-N-[4-[(1R,3R)-3-(4,5-dicyclopropyl-1,3-oxazol-2-yl)-2,2-dimethylcyclopropyl]phenyl]sulfonylcarbamate
CID 130448675
tert-butyl N-tert-butyl-N-[4-[(1R,3R)-2,2-dimethyl-3-(2-phenyl-1,3-oxazol-5-yl)cyclopropyl]phenyl]sulfonylcarbamate
CID 130448277
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
trans-methyl (1R,2R)-2-[4-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]phenyl]cyclopropane-1-carboxylate
CID 140810486
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
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate (CID 129160483) is tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate is Cc1ccc(SC[C@H]2[C@H](c3ccc(S(=O)(=O)N(C(=O)OC(C)(C)C)C(C)(C)C)cc3)C2(C)C)cc1.
What is the InChIKey of tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate?
The InChIKey is PIXRATFYJBABKZ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H39NO4S2/c1-19-10-14-21(15-11-19)34-18-23-24(28(23,8)9)20-12-16-22(17-13-20)35(31,32)29(26(2,3)4)25(30)33-27(5,6)7/h10-17,23-24H,18H2,1-9H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate?
tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate has a molecular weight of 517.76 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[4-[(1S,3S)-2,2-dimethyl-3-[(4-methylphenyl)sulfanylmethyl]cyclopropyl]phenyl]sulfonylcarbamate is sourced from PubChem (CID 129160483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).