N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

C20H25N3O4S — CID 9207912

IUPACN-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-16-6-8-19(9-7-16)28(25,26)23-12-10-22(11-13-23)20(24)21-15-17-4-3-5-18(14-17)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBOHLYWBQWGHBFU-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.22
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide

N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 9207912) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
PubChem CID9207912
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1
InChIInChI=1S/C20H25N3O4S/c1-16-6-8-19(9-7-16)28(25,26)23-12-10-22(11-13-23)20(24)21-15-17-4-3-5-18(14-17)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)
InChIKeyBOHLYWBQWGHBFU-UHFFFAOYSA-N
XLogP2.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide (CID 9207912) is N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is COc1cccc(CNC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is BOHLYWBQWGHBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-16-6-8-19(9-7-16)28(25,26)23-12-10-22(11-13-23)20(24)21-15-17-4-3-5-18(14-17)27-2/h3-9,14H,10-13,15H2,1-2H3,(H,21,24).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 9207912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).