4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide

C13H18BrN3O4S — CID 18133600

IUPAC4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide
SMILESCCONC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C13H18BrN3O4S/c1-2-21-15-13(18)16-7-9-17(10-8-16)22(19,20)12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyUHBBJTPIDYUCJT-UHFFFAOYSA-N
MW392.28 g/mol
LogP1.42
Rot. Bonds4

About 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide

4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide (PubChem CID 18133600) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide
PubChem CID18133600
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide
SMILESCCONC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1
InChIInChI=1S/C13H18BrN3O4S/c1-2-21-15-13(18)16-7-9-17(10-8-16)22(19,20)12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18)
InChIKeyUHBBJTPIDYUCJT-UHFFFAOYSA-N
XLogP1.42
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-morpholin-4-ylmethanone
CID 55476348
ethyl 4-(2-bromo-4-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 55565612
(3-aminopyrazin-2-yl)-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]methanone
CID 16594148
4-(2-bromophenyl)sulfonylpiperazine-1-carbaldehyde
CID 3858856
ethyl 4-(2,3-dichlorophenyl)sulfonylpiperazine-1-carboxylate
CID 26947781
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
1-(2-bromophenyl)sulfonyl-4,4-dimethylpiperidine
CID 62922388
[1-(2-bromophenyl)sulfonylpiperidin-4-yl]methanamine;hydrochloride
CID 119963995
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2-nitroanilino)propan-1-one
CID 16622374
4-(bromomethyl)-1-(2-bromophenyl)sulfonylpiperidine
CID 80668441
1-[4-(2-bromophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 16574539

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide?
The IUPAC name of 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide (CID 18133600) is 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide.
What is the SMILES notation for 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide?
The canonical SMILES for 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide is CCONC(=O)N1CCN(S(=O)(=O)c2ccccc2Br)CC1.
What is the InChIKey of 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide?
The InChIKey is UHBBJTPIDYUCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-2-21-15-13(18)16-7-9-17(10-8-16)22(19,20)12-6-4-3-5-11(12)14/h3-6H,2,7-10H2,1H3,(H,15,18).
What are the key properties of 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide?
4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide has a molecular weight of 392.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)sulfonyl-N-ethoxypiperazine-1-carboxamide is sourced from PubChem (CID 18133600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).