methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate

C23H21ClN2O6S — CID 1398485

IUPACmethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H21ClN2O6S/c1-32-23(29)14-10-12-26(13-11-14)20-19(21(27)17-4-2-3-5-18(17)22(20)28)25-33(30,31)16-8-6-15(24)7-9-16/h2-9,14,25H,10-13H2,1H3
InChIKeyDFTZGCDTALCVCE-UHFFFAOYSA-N
MW488.95 g/mol
LogP2.79
Rot. Bonds5

About methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate

methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (PubChem CID 1398485) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
PubChem CID1398485
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Namemethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C23H21ClN2O6S/c1-32-23(29)14-10-12-26(13-11-14)20-19(21(27)17-4-2-3-5-18(17)22(20)28)25-33(30,31)16-8-6-15(24)7-9-16/h2-9,14,25H,10-13H2,1H3
InChIKeyDFTZGCDTALCVCE-UHFFFAOYSA-N
XLogP2.79
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

1-[(3Z)-3-{[(4-chlorophenyl)sulfonyl]imino}-1-hydroxy-4-oxo-3,4-dihydronaphthalen-2-yl]piperidine-4-carboxamide
CID 1415062
4-chloro-N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide
CID 3422200
1-{1,4-Dioxo-3-[(phenylsulfonyl)amino]-1,4-dihydronaphthalen-2-yl}piperidine-4-carboxamide
CID 3501054
4-chloro-N-[3-(3-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3807453
N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 4593573
4-chloro-N-(3-(4-methylpiperidin-1-yl)-1,4-dioxo-1,4-dihydronaphthalen-2-yl)benzenesulfonamide
CID 3635156
Ethyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate
CID 4587576
N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)benzenesulfonamide
CID 56951836
2-Chloro-3-{4-[(4-chlorophenyl)sulfonyl]-1-piperazinyl}naphthoquinone
CID 1048271
2-Chloro-3-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]naphthalene-1,4-dione
CID 13934778
2-[4-(Benzenesulfonyl)piperazin-1-yl]-3-chloronaphthalene-1,4-dione
CID 1284589
2-Chloro-3-{4-[(4-methylphenyl)sulfonyl]piperazin-1-yl}naphthalene-1,4-dione
CID 1491022

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate (CID 1398485) is methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Cl)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
The InChIKey is DFTZGCDTALCVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c1-32-23(29)14-10-12-26(13-11-14)20-19(21(27)17-4-2-3-5-18(17)22(20)28)25-33(30,31)16-8-6-15(24)7-9-16/h2-9,14,25H,10-13H2,1H3.
What are the key properties of methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate?
methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate has a molecular weight of 488.95 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(4-chlorophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 1398485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).