tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate

C18H29N3O6S — CID 56502577

IUPACtert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate
SMILESCCOCCC(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O6S/c1-5-26-12-9-16(22)21-14-7-6-8-15(13-14)28(24,25)20-11-10-19-17(23)27-18(2,3)4/h6-8,13,20H,5,9-12H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyQZJXZHBCABWBKJ-UHFFFAOYSA-N
MW415.51 g/mol
LogP1.85
Rot. Bonds10

About tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 56502577) has the molecular formula C18H29N3O6S and a molecular weight of 415.51 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate
PubChem CID56502577
Molecular FormulaC18H29N3O6S
Molecular Weight415.51 g/mol
Exact Mass415.18
IUPAC Nametert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate
SMILESCCOCCC(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H29N3O6S/c1-5-26-12-9-16(22)21-14-7-6-8-15(13-14)28(24,25)20-11-10-19-17(23)27-18(2,3)4/h6-8,13,20H,5,9-12H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyQZJXZHBCABWBKJ-UHFFFAOYSA-N
XLogP1.85
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 52511775
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CID 164548562
tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 97435406
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
tert-butyl N-[2-(3-ethoxypropanoylamino)ethyl]carbamate
CID 155275245
tert-butyl N-(3-propylsulfonylphenyl)carbamate
CID 70699854
N'-[3-(2-aminoethylsulfamoyl)phenyl]-N-ethylpentanediamide
CID 119465943
3-acetyl-N-(2-ethoxyethyl)benzenesulfonamide
CID 43591526
tert-butyl N-[2-oxo-2-[3-(pentanoylamino)anilino]ethyl]carbamate
CID 108917175
tert-butyl N-[3-oxo-3-[3-[(2,2,2-trifluoroacetyl)amino]anilino]propyl]carbamate
CID 108919991
tert-butyl N-[3-oxo-3-[3-[(3,4,5-triethoxybenzoyl)amino]anilino]propyl]carbamate
CID 108920014
N-[3-(2-aminoethylsulfamoyl)phenyl]-4-prop-2-enoxybutanamide
CID 119465611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate (CID 56502577) is tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate is CCOCCC(=O)Nc1cccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is QZJXZHBCABWBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O6S/c1-5-26-12-9-16(22)21-14-7-6-8-15(13-14)28(24,25)20-11-10-19-17(23)27-18(2,3)4/h6-8,13,20H,5,9-12H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 415.51 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 56502577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).