tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate

C24H31N3O6S — CID 55654774

IUPACtert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6S/c1-24(2,3)33-23(29)26-19-16-17(13-14-21(19)32-4)25-22(28)20-12-8-9-15-27(20)34(30,31)18-10-6-5-7-11-18/h5-7,10-11,13-14,16,20H,8-9,12,15H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJTOFVMFVOBXUKD-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.22
Rot. Bonds6

About tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate

tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate (PubChem CID 55654774) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
PubChem CID55654774
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nametert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate
SMILESCOc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C24H31N3O6S/c1-24(2,3)33-23(29)26-19-16-17(13-14-21(19)32-4)25-22(28)20-12-8-9-15-27(20)34(30,31)18-10-6-5-7-11-18/h5-7,10-11,13-14,16,20H,8-9,12,15H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyJTOFVMFVOBXUKD-UHFFFAOYSA-N
XLogP4.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[2-methoxy-5-[(1-propylsulfonylpiperidine-2-carbonyl)amino]phenyl]carbamate
CID 55972215
(2R)-1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)piperidine-2-carboxamide
CID 2648526
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-(benzenesulfonyl)-N-(3-cyclopentyloxy-4-methoxyphenyl)piperidine-2-carboxamide
CID 55584183
1-(benzenesulfonyl)-N-(3-chloro-4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 46482849
(2S)-1-(benzenesulfonyl)-N-(5-chloro-2,4-dimethoxyphenyl)piperidine-2-carboxamide
CID 29447944
(2S)-1-(benzenesulfonyl)-N-(4-chloro-2-methoxy-5-methylphenyl)piperidine-2-carboxamide
CID 2526254
1-(benzenesulfonyl)-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 2928504
1-(benzenesulfonyl)-N-[4-[(2-methoxyphenyl)carbamoyl]phenyl]pyrrolidine-2-carboxamide
CID 43059447
methyl 4-[[(2R)-1-(benzenesulfonyl)piperidine-2-carbonyl]amino]benzoate
CID 8765077
(2S)-1-(benzenesulfonyl)-N-(3,5-dimethylphenyl)piperidine-2-carboxamide
CID 2648510
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate?
The IUPAC name of tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate (CID 55654774) is tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate is COc1ccc(NC(=O)C2CCCCN2S(=O)(=O)c2ccccc2)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate?
The InChIKey is JTOFVMFVOBXUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-24(2,3)33-23(29)26-19-16-17(13-14-21(19)32-4)25-22(28)20-12-8-9-15-27(20)34(30,31)18-10-6-5-7-11-18/h5-7,10-11,13-14,16,20H,8-9,12,15H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate?
tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate has a molecular weight of 489.59 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-2-methoxyphenyl]carbamate is sourced from PubChem (CID 55654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).