1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

C22H20BrN3O5S — CID 3816676

IUPAC1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20BrN3O5S/c23-14-5-7-15(8-6-14)32(30,31)25-18-19(26-11-9-13(10-12-26)22(24)29)21(28)17-4-2-1-3-16(17)20(18)27/h1-8,13,25H,9-12H2,(H2,24,29)
InChIKeyNCBMMENYJHPYPJ-UHFFFAOYSA-N
MW518.39 g/mol
LogP2.22
Rot. Bonds5

About 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide

1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide (PubChem CID 3816676) has the molecular formula C22H20BrN3O5S and a molecular weight of 518.39 g/mol. Its IUPAC name is 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
PubChem CID3816676
Molecular FormulaC22H20BrN3O5S
Molecular Weight518.39 g/mol
Exact Mass517.03
IUPAC Name1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C22H20BrN3O5S/c23-14-5-7-15(8-6-14)32(30,31)25-18-19(26-11-9-13(10-12-26)22(24)29)21(28)17-4-2-1-3-16(17)20(18)27/h1-8,13,25H,9-12H2,(H2,24,29)
InChIKeyNCBMMENYJHPYPJ-UHFFFAOYSA-N
XLogP2.22
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methyl-1-piperazinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 3763775
1-[(3Z)-3-{[(4-chlorophenyl)sulfonyl]imino}-1-hydroxy-4-oxo-3,4-dihydronaphthalen-2-yl]piperidine-4-carboxamide
CID 1415062
Ethyl 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-3-carboxylate
CID 3488168
1-{1,4-Dioxo-3-[(phenylsulfonyl)amino]-1,4-dihydronaphthalen-2-yl}piperidine-4-carboxamide
CID 3501054
4-bromo-N-[(2Z)-4-hydroxy-3-(3-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4419942
N-[3-(4-methyl-1-piperidinyl)-1,4-dioxo-2-naphthalenyl]benzenesulfonamide
CID 4593573
4-bromo-N-[(2Z)-4-hydroxy-3-(4-methylpiperidin-1-yl)-1-oxonaphthalen-2(1H)-ylidene]benzenesulfonamide
CID 5220152
Ethyl 4-(3-{[(4-bromophenyl)sulfonyl]amino}-1,4-dioxo-1,4-dihydronaphthalen-2-yl)piperazine-1-carboxylate
CID 4318019
4-bromo-N-[(2Z)-4-hydroxy-1-oxo-3-(piperidin-1-yl)naphthalen-2(1H)-ylidene]benzenesulfonamide
CID 4351179
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 5220114
4-bromo-N-(1,4-dioxonaphthalen-2-yl)benzenesulfonamide
CID 56973478
N-[3-(4-ethylpiperazin-1-yl)-1,4-dioxonaphthalen-2-yl]benzenesulfonamide
CID 3697347

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide (CID 3816676) is 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
The InChIKey is NCBMMENYJHPYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5S/c23-14-5-7-15(8-6-14)32(30,31)25-18-19(26-11-9-13(10-12-26)22(24)29)21(28)17-4-2-1-3-16(17)20(18)27/h1-8,13,25H,9-12H2,(H2,24,29).
What are the key properties of 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide?
1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide has a molecular weight of 518.39 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-bromophenyl)sulfonylamino]-1,4-dioxonaphthalen-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3816676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).