[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate

C32H36BrN3O7S — CID 143958613

IUPAC[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate
SMILESCCS(=O)(=O)OCCC(C(=O)Nc1ccc(Br)cc1)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H36BrN3O7S/c1-5-44(40,41)42-21-20-26(30(38)34-25-17-15-24(33)16-18-25)23-13-10-22(11-14-23)12-19-29(37)35-27-8-6-7-9-28(27)36-31(39)43-32(2,3)4/h6-19,26H,5,20-21H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)
InChIKeyGVQBYDBZMTVWII-UHFFFAOYSA-N
MW686.63 g/mol
LogP6.93
Rot. Bonds12

About [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate

[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate (PubChem CID 143958613) has the molecular formula C32H36BrN3O7S and a molecular weight of 686.63 g/mol. Its IUPAC name is [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate.

Molecular Properties

Compound Name[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate
PubChem CID143958613
Molecular FormulaC32H36BrN3O7S
Molecular Weight686.63 g/mol
Exact Mass685.15
IUPAC Name[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate
SMILESCCS(=O)(=O)OCCC(C(=O)Nc1ccc(Br)cc1)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C32H36BrN3O7S/c1-5-44(40,41)42-21-20-26(30(38)34-25-17-15-24(33)16-18-25)23-13-10-22(11-14-23)12-19-29(37)35-27-8-6-7-9-28(27)36-31(39)43-32(2,3)4/h6-19,26H,5,20-21H2,1-4H3,(H,34,38)(H,35,37)(H,36,39)
InChIKeyGVQBYDBZMTVWII-UHFFFAOYSA-N
XLogP6.93
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.63
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate with MolForge

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Related Compounds

tert-butyl N-[2-[[(E)-3-[4-[1-anilino-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]phenyl]prop-2-enoyl]amino]phenyl]carbamate
CID 59238264
ethyl 2-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]pentanoate
CID 91312842
tert-butyl N-[2-[3-(3,5-difluorophenyl)prop-2-enoylamino]phenyl]carbamate
CID 141270823
N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[2-(dimethylamino)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 68513621
N-(2-aminophenyl)-3-[4-[(4-bromoanilino)methyl]phenyl]prop-2-enamide
CID 66893975
(E)-N-(2-aminophenyl)-3-[4-[2-(4-bromoanilino)-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-2-oxoethyl]phenyl]prop-2-enamide
CID 59238289
N-(2-ethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1376965
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
ethyl (E)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethenesulfonate
CID 10881983
N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 69082586
(E)-N-(2-aminophenyl)-3-(4-bromophenyl)prop-2-enamide
CID 20786027
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate?
The IUPAC name of [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate (CID 143958613) is [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate.
What is the SMILES notation for [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate?
The canonical SMILES for [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate is CCS(=O)(=O)OCCC(C(=O)Nc1ccc(Br)cc1)c1ccc(C=CC(=O)Nc2ccccc2NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate?
The InChIKey is GVQBYDBZMTVWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrN3O7S/c1-5-44(40,41)42-21-20-26(30(38)34-25-17-15-24(33)16-18-25)23-13-10-22(11-14-23)12-19-29(37)35-27-8-6-7-9-28(27)36-31(39)43-32(2,3)4/h6-19,26H,5,20-21H2,1-4H3,(H,34,38)(H,35,37)(H,36,39).
What are the key properties of [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate?
[4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate has a molecular weight of 686.63 g/mol, XLogP of 6.93, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromoanilino)-3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]-3-oxoprop-1-enyl]phenyl]-4-oxobutyl] ethanesulfonate is sourced from PubChem (CID 143958613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).