methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate

C21H23N3O7S — CID 55560564

IUPACmethyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-30-21(25)9-5-16-4-8-19(20(14-16)24(26)27)22-15-17-2-6-18(7-3-17)32(28,29)23-10-12-31-13-11-23/h2-9,14,22H,10-13,15H2,1H3/b9-5+
InChIKeyQTQAWORGCSJHDA-WEVVVXLNSA-N
MW461.50 g/mol
LogP2.41
Rot. Bonds8

About methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate

methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate (PubChem CID 55560564) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
PubChem CID55560564
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Namemethyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O7S/c1-30-21(25)9-5-16-4-8-19(20(14-16)24(26)27)22-15-17-2-6-18(7-3-17)32(28,29)23-10-12-31-13-11-23/h2-9,14,22H,10-13,15H2,1H3/b9-5+
InChIKeyQTQAWORGCSJHDA-WEVVVXLNSA-N
XLogP2.41
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 2867352
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 42005812
methyl (E)-3-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55560750
4-fluoro-5-methoxy-2-nitro-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]aniline
CID 133374218
methyl (E)-3-[4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-nitrophenyl]prop-2-enoate
CID 133399830
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate (CID 55560564) is methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate?
The InChIKey is QTQAWORGCSJHDA-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-30-21(25)9-5-16-4-8-19(20(14-16)24(26)27)22-15-17-2-6-18(7-3-17)32(28,29)23-10-12-31-13-11-23/h2-9,14,22H,10-13,15H2,1H3/b9-5+.
What are the key properties of methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate?
methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate has a molecular weight of 461.50 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(4-morpholin-4-ylsulfonylphenyl)methylamino]-3-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 55560564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).