4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine

C20H23ClN3O5S- — CID 56996988

IUPAC4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(N2CCOCC2)c(NS(=O)[O-])c1
InChIInChI=1S/C20H24ClN3O5S/c1-28-19-5-3-15(21)13-16(19)20(25)22-7-6-14-2-4-18(17(12-14)23-30(26)27)24-8-10-29-11-9-24/h2-5,12-13,23H,6-11H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyLVXAQYGUAWZFPE-UHFFFAOYSA-M
MW452.94 g/mol
LogP2.36
Rot. Bonds8

About 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine

4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine (PubChem CID 56996988) has the molecular formula C20H23ClN3O5S- and a molecular weight of 452.94 g/mol. Its IUPAC name is 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine
PubChem CID56996988
Molecular FormulaC20H23ClN3O5S-
Molecular Weight452.94 g/mol
Exact Mass452.11
IUPAC Name4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine
SMILESCOc1ccc(Cl)cc1C(=O)NCCc1ccc(N2CCOCC2)c(NS(=O)[O-])c1
InChIInChI=1S/C20H24ClN3O5S/c1-28-19-5-3-15(21)13-16(19)20(25)22-7-6-14-2-4-18(17(12-14)23-30(26)27)24-8-10-29-11-9-24/h2-5,12-13,23H,6-11H2,1H3,(H,22,25)(H,26,27)/p-1
InChIKeyLVXAQYGUAWZFPE-UHFFFAOYSA-M
XLogP2.36
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-[2-(4-piperidin-1-ylphenyl)ethyl]benzamide
CID 16890087
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
methyl 4-[2-[[2-(azonan-1-yl)-5-chlorobenzoyl]amino]ethyl]-2-methoxybenzoate
CID 10838212
5-chloro-N-[2-(4-iodophenyl)ethyl]-2-methoxybenzamide
CID 10645534
5-chloro-2-methoxy-N-[2-(4-methylsulfonylphenyl)ethyl]benzamide
CID 170994520
2-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]acetic acid
CID 23453045
5-chloro-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methoxybenzamide
CID 4790233
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzamide
CID 110761198
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
2-[4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]phenyl]acetic acid
CID 25269110

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine?
The IUPAC name of 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine (CID 56996988) is 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine.
What is the SMILES notation for 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine?
The canonical SMILES for 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine is COc1ccc(Cl)cc1C(=O)NCCc1ccc(N2CCOCC2)c(NS(=O)[O-])c1.
What is the InChIKey of 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine?
The InChIKey is LVXAQYGUAWZFPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24ClN3O5S/c1-28-19-5-3-15(21)13-16(19)20(25)22-7-6-14-2-4-18(17(12-14)23-30(26)27)24-8-10-29-11-9-24/h2-5,12-13,23H,6-11H2,1H3,(H,22,25)(H,26,27)/p-1.
What are the key properties of 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine?
4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine has a molecular weight of 452.94 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]-2-(sulfinatoamino)phenyl]morpholine is sourced from PubChem (CID 56996988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).