tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate

C33H43N5O5S — CID 68834355

IUPACtert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(OCC(Cc2ccc(CC3CCCCN3NC(=O)OC(C)(C)C)cc2)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H43N5O5S/c1-33(2,3)43-32(39)36-38-19-8-7-11-28(38)21-25-17-15-24(16-18-25)20-27(37-44(40,41)30-13-5-4-6-14-30)23-42-29-12-9-10-26(22-29)31(34)35/h4-6,9-10,12-18,22,27-28,37H,7-8,11,19-21,23H2,1-3H3,(H3,34,35)(H,36,39)
InChIKeyNYGWEWINCICQNJ-UHFFFAOYSA-N
MW621.80 g/mol
LogP4.78
Rot. Bonds12

About tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate

tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate (PubChem CID 68834355) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate
PubChem CID68834355
Molecular FormulaC33H43N5O5S
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC Nametert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate
SMILES[H]/N=C(\N)c1cccc(OCC(Cc2ccc(CC3CCCCN3NC(=O)OC(C)(C)C)cc2)NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C33H43N5O5S/c1-33(2,3)43-32(39)36-38-19-8-7-11-28(38)21-25-17-15-24(16-18-25)20-27(37-44(40,41)30-13-5-4-6-14-30)23-42-29-12-9-10-26(22-29)31(34)35/h4-6,9-10,12-18,22,27-28,37H,7-8,11,19-21,23H2,1-3H3,(H3,34,35)(H,36,39)
InChIKeyNYGWEWINCICQNJ-UHFFFAOYSA-N
XLogP4.78
TPSA146.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate with MolForge

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Related Compounds

benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
CID 59749374
[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(ethylsulfonylamino)propyl]phenyl] ethanesulfonate;2,2,2-trifluoroacetic acid
CID 87592024
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
tert-butyl 2-[(3-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 138481057
3-amino-N-[3-[[(2S)-3-(3-carbamimidoylphenyl)-1-(2-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfamoyl]phenyl]propanamide
CID 44573378
3-[2-(benzenesulfonamido)-3-(4-methylsulfonylpiperazin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 10648867
3-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarboximidamide
CID 107912530
(2S)-3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569516
3-(3-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 22173574
(2S)-3-(3-carbamimidoylphenyl)-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 54042088
tert-butyl N-[3-[[2-[2-(3-carbamimidoylphenyl)-1-[(cyclopropylidene-oxo-phenyl-λ6-sulfanyl)amino]ethyl]-1,3-benzothiazol-6-yl]oxy]propyl]carbamate
CID 168913436
4-[3-[4-(2-aminoethyl)piperidin-1-yl]-3-oxo-2-[(3-phenylphenyl)sulfonylamino]propyl]benzenecarboximidamide
CID 25031365

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate (CID 68834355) is tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate is [H]/N=C(\N)c1cccc(OCC(Cc2ccc(CC3CCCCN3NC(=O)OC(C)(C)C)cc2)NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate?
The InChIKey is NYGWEWINCICQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-33(2,3)43-32(39)36-38-19-8-7-11-28(38)21-25-17-15-24(16-18-25)20-27(37-44(40,41)30-13-5-4-6-14-30)23-42-29-12-9-10-26(22-29)31(34)35/h4-6,9-10,12-18,22,27-28,37H,7-8,11,19-21,23H2,1-3H3,(H3,34,35)(H,36,39).
What are the key properties of tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate?
tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate has a molecular weight of 621.80 g/mol, XLogP of 4.78, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[2-(benzenesulfonamido)-3-(3-carbamimidoylphenoxy)propyl]phenyl]methyl]piperidin-1-yl]carbamate is sourced from PubChem (CID 68834355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).