4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide

C13H19N3O4S — CID 108893693

IUPAC4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
SMILESCOCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-11-14-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
InChIKeyMXQNKJCQHKFATE-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.31
Rot. Bonds4

About 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide

4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide (PubChem CID 108893693) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
PubChem CID108893693
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide
SMILESCOCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H19N3O4S/c1-20-11-14-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17)
InChIKeyMXQNKJCQHKFATE-UHFFFAOYSA-N
XLogP0.31
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.31
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-[(4-methylphenoxy)methyl]piperazine-1-carboxamide
CID 108893148
4-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide
CID 108899617
methyl 4-(benzenesulfonyl)-1,4-diazepane-1-carboxylate
CID 60575119
4-(benzenesulfonyl)-N-[(E)-prop-1-enyl]piperazine-1-carboxamide
CID 108909745
4-(benzenesulfonyl)-N-[3-[benzyl(methyl)amino]propyl]piperazine-1-carboxamide
CID 52570185
4-(benzenesulfonyl)-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 110811945
4-(4-methoxyphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 110637834
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
4-(benzenesulfonyl)-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 60601958
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
4-(benzenesulfonyl)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]piperazine-1-carboxamide
CID 41355719
4-(benzenesulfonyl)-N-[3-(N-ethylanilino)propyl]piperazine-1-carboxamide
CID 52570210

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide (CID 108893693) is 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide is COCNC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide?
The InChIKey is MXQNKJCQHKFATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-20-11-14-13(17)15-7-9-16(10-8-15)21(18,19)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,14,17).
What are the key properties of 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide has a molecular weight of 313.38 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(methoxymethyl)piperazine-1-carboxamide is sourced from PubChem (CID 108893693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).