(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate

C17H17ClN2O7S — CID 71844740

IUPAC(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate
SMILESCCC(=O)NCc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C17H17ClN2O7S/c1-3-17(21)19-10-11-8-13(5-7-15(11)26-2)28(24,25)27-16-6-4-12(20(22)23)9-14(16)18/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeySPYZAZBUJOOBPN-UHFFFAOYSA-N
MW428.85 g/mol
LogP3.05
Rot. Bonds8

About (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate

(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate (PubChem CID 71844740) has the molecular formula C17H17ClN2O7S and a molecular weight of 428.85 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate
PubChem CID71844740
Molecular FormulaC17H17ClN2O7S
Molecular Weight428.85 g/mol
Exact Mass428.04
IUPAC Name(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate
SMILESCCC(=O)NCc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)ccc1OC
InChIInChI=1S/C17H17ClN2O7S/c1-3-17(21)19-10-11-8-13(5-7-15(11)26-2)28(24,25)27-16-6-4-12(20(22)23)9-14(16)18/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeySPYZAZBUJOOBPN-UHFFFAOYSA-N
XLogP3.05
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 3,4-dimethoxybenzenesulfonate
CID 18086401
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
2-[2-[(2-methoxy-5-nitrophenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 120699103
2-[(2-methoxy-5-nitrophenyl)methylcarbamoylamino]acetic acid
CID 43247127
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
N-[(2-chlorophenyl)methyl]-2-methoxy-5-nitrobenzamide
CID 9209754
2-[(2-methoxy-5-nitrophenyl)methylamino]-3-methylbutanoic acid
CID 43468781
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
5-chloro-2-fluoro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43385720

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate?
The IUPAC name of (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate (CID 71844740) is (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate.
What is the SMILES notation for (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate?
The canonical SMILES for (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate is CCC(=O)NCc1cc(S(=O)(=O)Oc2ccc([N+](=O)[O-])cc2Cl)ccc1OC.
What is the InChIKey of (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate?
The InChIKey is SPYZAZBUJOOBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O7S/c1-3-17(21)19-10-11-8-13(5-7-15(11)26-2)28(24,25)27-16-6-4-12(20(22)23)9-14(16)18/h4-9H,3,10H2,1-2H3,(H,19,21).
What are the key properties of (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate?
(2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate has a molecular weight of 428.85 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl) 4-methoxy-3-[(propanoylamino)methyl]benzenesulfonate is sourced from PubChem (CID 71844740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).