N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide

C22H29N3O4S — CID 1021970

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-29-21-10-8-20(9-11-21)23-14-16-24(17-15-23)22(26)18-25(30(2,27)28)13-12-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3
InChIKeyWHNOPTVXMKWZCM-UHFFFAOYSA-N
MW431.56 g/mol
LogP1.85
Rot. Bonds8

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide (PubChem CID 1021970) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
PubChem CID1021970
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C22H29N3O4S/c1-29-21-10-8-20(9-11-21)23-14-16-24(17-15-23)22(26)18-25(30(2,27)28)13-12-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3
InChIKeyWHNOPTVXMKWZCM-UHFFFAOYSA-N
XLogP1.85
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide (CID 1021970) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide is COc1ccc(N2CCN(C(=O)CN(CCc3ccccc3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
The InChIKey is WHNOPTVXMKWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-29-21-10-8-20(9-11-21)23-14-16-24(17-15-23)22(26)18-25(30(2,27)28)13-12-19-6-4-3-5-7-19/h3-11H,12-18H2,1-2H3.
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-(2-phenylethyl)methanesulfonamide is sourced from PubChem (CID 1021970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).