tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate

C30H42N2O7S — CID 70044479

IUPACtert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H42N2O7S/c1-30(2,3)39-29(34)32-19-17-23(18-20-32)10-8-9-21-38-25-15-13-24(14-16-25)22-27(28(33)37-4)31-40(35,36)26-11-6-5-7-12-26/h5-7,11-16,23,27,31H,8-10,17-22H2,1-4H3
InChIKeyZQMZJUMSLUTRMM-UHFFFAOYSA-N
MW574.74 g/mol
LogP4.95
Rot. Bonds12

About tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate (PubChem CID 70044479) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
PubChem CID70044479
Molecular FormulaC30H42N2O7S
Molecular Weight574.74 g/mol
Exact Mass574.27
IUPAC Nametert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
SMILESCOC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H42N2O7S/c1-30(2,3)39-29(34)32-19-17-23(18-20-32)10-8-9-21-38-25-15-13-24(14-16-25)22-27(28(33)37-4)31-40(35,36)26-11-6-5-7-12-26/h5-7,11-16,23,27,31H,8-10,17-22H2,1-4H3
InChIKeyZQMZJUMSLUTRMM-UHFFFAOYSA-N
XLogP4.95
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[4-[(2S)-2-(benzylsulfonylamino)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate
CID 10371164
(2S)-2-(butylsulfonylamino)-3-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]propanoic acid
CID 13006050
(3S)-3-(butylsulfonylamino)-4-[4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propoxy]phenyl]butanoic acid
CID 10325016
(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 86752946
tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
CID 10008161
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100
(2S)-2-(butylsulfonylamino)-5-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]phenyl]pentanoic acid
CID 54054083
tert-butyl 4-[2-[4-[[(2S)-2-(butylsulfonylamino)-3-methoxy-3-oxopropyl]carbamoyl]phenoxy]ethyl]piperidine-1-carboxylate
CID 67720883
tert-butyl 4-[2-(4-ethylphenoxy)ethyl]piperidine-1-carboxylate
CID 143255517
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
tert-butyl 4-(3-benzylsulfonyloxypropyl)piperidine-1-carboxylate
CID 166066093
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate (CID 70044479) is tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate is COC(=O)C(Cc1ccc(OCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?
The InChIKey is ZQMZJUMSLUTRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-30(2,3)39-29(34)32-19-17-23(18-20-32)10-8-9-21-38-25-15-13-24(14-16-25)22-27(28(33)37-4)31-40(35,36)26-11-6-5-7-12-26/h5-7,11-16,23,27,31H,8-10,17-22H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate has a molecular weight of 574.74 g/mol, XLogP of 4.95, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[4-[2-(benzenesulfonamido)-3-methoxy-3-oxopropyl]phenoxy]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 70044479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).