tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate

C22H26ClN3O5S — CID 97435406

IUPACtert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)/C=C\c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN3O5S/c1-22(2,3)31-21(28)24-12-13-25-32(29,30)19-9-5-8-18(15-19)26-20(27)11-10-16-6-4-7-17(23)14-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,28)(H,26,27)/b11-10-
InChIKeyXYOMARFGVXYZAO-KHPPLWFESA-N
MW479.99 g/mol
LogP3.79
Rot. Bonds8

About tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate (PubChem CID 97435406) has the molecular formula C22H26ClN3O5S and a molecular weight of 479.99 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
PubChem CID97435406
Molecular FormulaC22H26ClN3O5S
Molecular Weight479.99 g/mol
Exact Mass479.13
IUPAC Nametert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)/C=C\c2cccc(Cl)c2)c1
InChIInChI=1S/C22H26ClN3O5S/c1-22(2,3)31-21(28)24-12-13-25-32(29,30)19-9-5-8-18(15-19)26-20(27)11-10-16-6-4-7-17(23)14-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,28)(H,26,27)/b11-10-
InChIKeyXYOMARFGVXYZAO-KHPPLWFESA-N
XLogP3.79
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-N-(3-sulfamoylphenyl)prop-2-enamide
CID 5186373
(E)-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-3-(3-chlorophenyl)prop-2-enamide
CID 6179194
tert-butyl N-[2-[[3-(3-ethoxypropanoylamino)phenyl]sulfonylamino]ethyl]carbamate
CID 56502577
tert-butyl N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]carbamate
CID 164548562
tert-butyl N-[2-[[3-[[(2R)-2-phenylbutanoyl]amino]phenyl]sulfonylamino]ethyl]carbamate
CID 52511775
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
(E)-3-(3-chlorophenyl)-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9140915
tert-butyl N-[2-[[N'-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883640
3-(3-chlorophenyl)-N-phenylprop-2-enamide
CID 4251489
(E)-3-(3-chlorophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 2591543
(E)-3-(3-chlorophenyl)-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 42994544
(E)-3-(3-chlorophenyl)-N-[3-(dimethylsulfamoyl)-4-methylphenyl]prop-2-enamide
CID 42965044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate (CID 97435406) is tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNS(=O)(=O)c1cccc(NC(=O)/C=C\c2cccc(Cl)c2)c1.
What is the InChIKey of tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
The InChIKey is XYOMARFGVXYZAO-KHPPLWFESA-N. The full InChI is InChI=1S/C22H26ClN3O5S/c1-22(2,3)31-21(28)24-12-13-25-32(29,30)19-9-5-8-18(15-19)26-20(27)11-10-16-6-4-7-17(23)14-16/h4-11,14-15,25H,12-13H2,1-3H3,(H,24,28)(H,26,27)/b11-10-.
What are the key properties of tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate?
tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate has a molecular weight of 479.99 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-[[(Z)-3-(3-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 97435406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).