4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide

C16H24BrN3O5S — CID 32500986

IUPAC4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCCOc1c(Br)cc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1OC
InChIInChI=1S/C16H24BrN3O5S/c1-5-25-15-13(17)10-12(11-14(15)24-4)16(21)19-6-8-20(9-7-19)26(22,23)18(2)3/h10-11H,5-9H2,1-4H3
InChIKeyGRFBBYDYLGGSIB-UHFFFAOYSA-N
MW450.36 g/mol
LogP1.42
Rot. Bonds6

About 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide

4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 32500986) has the molecular formula C16H24BrN3O5S and a molecular weight of 450.36 g/mol. Its IUPAC name is 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID32500986
Molecular FormulaC16H24BrN3O5S
Molecular Weight450.36 g/mol
Exact Mass449.06
IUPAC Name4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
SMILESCCOc1c(Br)cc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1OC
InChIInChI=1S/C16H24BrN3O5S/c1-5-25-15-13(17)10-12(11-14(15)24-4)16(21)19-6-8-20(9-7-19)26(22,23)18(2)3/h10-11H,5-9H2,1-4H3
InChIKeyGRFBBYDYLGGSIB-UHFFFAOYSA-N
XLogP1.42
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-bromo-4-ethoxy-5-methoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400084
1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidine-4-carboxylic acid
CID 45427057
[4-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone;hydrochloride
CID 119516703
(3-bromo-4-ethoxy-5-methoxyphenyl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42022240
(3-bromo-4-ethoxy-5-methoxyphenyl)-[4-(3-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55822321
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
4-(3-methoxy-4-prop-2-enoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 32504642
[1-(3-bromo-4-ethoxy-5-methoxybenzoyl)piperidin-4-yl]-phenylmethanone
CID 33362988
3-bromo-4-ethoxy-5-methoxy-N,N-dimethylbenzamide
CID 78784050
[(3R)-3-aminopiperidin-1-yl]-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 124623012
(4-benzylpiperidin-1-yl)-(3-bromo-4-ethoxy-5-methoxyphenyl)methanone
CID 35510412
(3-bromo-4-ethoxy-5-methoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119634884

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide (CID 32500986) is 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide is CCOc1c(Br)cc(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)cc1OC.
What is the InChIKey of 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is GRFBBYDYLGGSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O5S/c1-5-25-15-13(17)10-12(11-14(15)24-4)16(21)19-6-8-20(9-7-19)26(22,23)18(2)3/h10-11H,5-9H2,1-4H3.
What are the key properties of 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide?
4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 450.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 32500986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).