ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate

C22H23ClN2O5S — CID 27902482

IUPACethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-2-30-21(26)12-7-16-5-8-17(9-6-16)24-22(27)19-15-18(10-11-20(19)23)31(28,29)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)/b12-7+
InChIKeyQZJWLRKYHXEGCM-KPKJPENVSA-N
MW462.96 g/mol
LogP3.95
Rot. Bonds7

About ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate (PubChem CID 27902482) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
PubChem CID27902482
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Nameethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-2-30-21(26)12-7-16-5-8-17(9-6-16)24-22(27)19-15-18(10-11-20(19)23)31(28,29)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)/b12-7+
InChIKeyQZJWLRKYHXEGCM-KPKJPENVSA-N
XLogP3.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[(5-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]phenyl]prop-2-enoate
CID 46404124
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
CID 28634134
2-chloro-N-[4-[methoxy(methyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55389383
methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
CID 3125857
ethyl (E)-3-[4-[(2,4-dichlorobenzoyl)amino]phenyl]prop-2-enoate
CID 27054357
2-chloro-N-(3-methylphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9341600
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
2,5-dichloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 3387472
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate (CID 27902482) is ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1.
What is the InChIKey of ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate?
The InChIKey is QZJWLRKYHXEGCM-KPKJPENVSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-2-30-21(26)12-7-16-5-8-17(9-6-16)24-22(27)19-15-18(10-11-20(19)23)31(28,29)25-13-3-4-14-25/h5-12,15H,2-4,13-14H2,1H3,(H,24,27)/b12-7+.
What are the key properties of ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate has a molecular weight of 462.96 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 27902482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).