1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine

C17H28N4O5S — CID 151425233

IUPAC1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine
SMILESCNc1cc(OC)c(OC)cc1C(=O)N1CCC(CCNS(N)(=O)=O)CC1
InChIInChI=1S/C17H28N4O5S/c1-19-14-11-16(26-3)15(25-2)10-13(14)17(22)21-8-5-12(6-9-21)4-7-20-27(18,23)24/h10-12,19-20H,4-9H2,1-3H3,(H2,18,23,24)
InChIKeyPBJMUAFIIZQBSZ-UHFFFAOYSA-N
MW400.50 g/mol
LogP0.78
Rot. Bonds8

About 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine

1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine (PubChem CID 151425233) has the molecular formula C17H28N4O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine.

Molecular Properties

Compound Name1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine
PubChem CID151425233
Molecular FormulaC17H28N4O5S
Molecular Weight400.50 g/mol
Exact Mass400.18
IUPAC Name1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine
SMILESCNc1cc(OC)c(OC)cc1C(=O)N1CCC(CCNS(N)(=O)=O)CC1
InChIInChI=1S/C17H28N4O5S/c1-19-14-11-16(26-3)15(25-2)10-13(14)17(22)21-8-5-12(6-9-21)4-7-20-27(18,23)24/h10-12,19-20H,4-9H2,1-3H3,(H2,18,23,24)
InChIKeyPBJMUAFIIZQBSZ-UHFFFAOYSA-N
XLogP0.78
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2-amino-4,5-dimethoxyphenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43246100
1-[(E)-2-amino-1-(2-amino-4,5-dimethoxyphenyl)ethenyl]-3-[2-(sulfamoylamino)ethyl]azetidine
CID 163274995
3,4-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103804
2-(cyclopropylmethylamino)-N-[4,5-dimethoxy-2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 119711968
(4,5-dimethoxy-2-methylphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119647359
N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-chloro-4-methoxybenzenesulfonamide
CID 53103863
2,5-dimethoxy-N-[2-[1-(4-methylbenzoyl)piperidin-4-yl]ethyl]benzenesulfonamide
CID 53103803
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119485177
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119623457
[3-(chloromethyl)pyrrolidin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 63395861
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine?
The IUPAC name of 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine (CID 151425233) is 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine.
What is the SMILES notation for 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine?
The canonical SMILES for 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine is CNc1cc(OC)c(OC)cc1C(=O)N1CCC(CCNS(N)(=O)=O)CC1.
What is the InChIKey of 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine?
The InChIKey is PBJMUAFIIZQBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5S/c1-19-14-11-16(26-3)15(25-2)10-13(14)17(22)21-8-5-12(6-9-21)4-7-20-27(18,23)24/h10-12,19-20H,4-9H2,1-3H3,(H2,18,23,24).
What are the key properties of 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine?
1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine has a molecular weight of 400.50 g/mol, XLogP of 0.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethoxy-2-(methylamino)benzoyl]-4-[2-(sulfamoylamino)ethyl]piperidine is sourced from PubChem (CID 151425233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).