4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide

C19H23N3O4S — CID 108893148

IUPAC4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O4S/c1-16-7-9-17(10-8-16)26-15-20-19(23)21-11-13-22(14-12-21)27(24,25)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,23)
InChIKeySCUITFZLZDVLNJ-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.05
Rot. Bonds5

About 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide

4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide (PubChem CID 108893148) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide
PubChem CID108893148
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide
SMILESCc1ccc(OCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3O4S/c1-16-7-9-17(10-8-16)26-15-20-19(23)21-11-13-22(14-12-21)27(24,25)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,23)
InChIKeySCUITFZLZDVLNJ-UHFFFAOYSA-N
XLogP2.05
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
CID 108893693
4-acetyl-N-(phenoxymethyl)piperazine-1-carboxamide
CID 108888799
N-[(2-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 23767591
N-(2,2-dimethylpropyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 110811075
4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 9266280
3,5-dimethyl-N-[(4-methylphenoxy)methyl]piperidine-1-carboxamide
CID 108892936
N-[(4-methylphenyl)methyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 23849761
4-(2,3-dimethylphenyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide;hydrochloride
CID 108893074
N-(2-methylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 17299399
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-tert-butylphenoxy)ethanone
CID 2634555
[4-(benzenesulfonyl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 9496030
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477298

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide (CID 108893148) is 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide is Cc1ccc(OCNC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide?
The InChIKey is SCUITFZLZDVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-16-7-9-17(10-8-16)26-15-20-19(23)21-11-13-22(14-12-21)27(24,25)18-5-3-2-4-6-18/h2-10H,11-15H2,1H3,(H,20,23).
What are the key properties of 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide has a molecular weight of 389.48 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(4-methylphenoxy)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 108893148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).