(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

C19H19ClN2O7S — CID 42983563

IUPAC(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H19ClN2O7S/c1-28-18-7-4-14(22(24)25)10-13(18)12-29-19(23)16-11-15(5-6-17(16)20)30(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyRLHYRJBUNKSCRF-UHFFFAOYSA-N
MW454.89 g/mol
LogP3.40
Rot. Bonds7

About (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate

(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 42983563) has the molecular formula C19H19ClN2O7S and a molecular weight of 454.89 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID42983563
Molecular FormulaC19H19ClN2O7S
Molecular Weight454.89 g/mol
Exact Mass454.06
IUPAC Name(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C19H19ClN2O7S/c1-28-18-7-4-14(22(24)25)10-13(18)12-29-19(23)16-11-15(5-6-17(16)20)30(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3
InChIKeyRLHYRJBUNKSCRF-UHFFFAOYSA-N
XLogP3.40
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 53.40
H-Bond Donors ≤ 50
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'}

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 55384474
2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrobenzamide
CID 26065828
(5-acetyl-2-methoxyphenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2442739
(5-acetyl-2-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 3513631
(5-acetyl-2-methoxyphenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2636169
(2-methoxy-5-nitrophenyl)methyl 2-bromo-5-sulfamoylbenzoate
CID 31682750
(2,4-dichlorophenyl)methyl 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 4309442
(4-nitrophenyl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2573982
(2-fluorophenyl)methyl 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7854708
2-methoxy-N-(4-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 19257937
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 3566392
5-(azepan-1-ylsulfonyl)-2-methoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 39753370

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate (CID 42983563) is (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is COc1ccc([N+](=O)[O-])cc1COC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is RLHYRJBUNKSCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O7S/c1-28-18-7-4-14(22(24)25)10-13(18)12-29-19(23)16-11-15(5-6-17(16)20)30(26,27)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9,12H2,1H3.
What are the key properties of (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate?
(2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 454.89 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)methyl 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42983563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).