N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

C25H30N2O4S — CID 19073196

IUPACN-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C
InChIInChI=1S/C25H30N2O4S/c1-17-9-10-20(13-18(17)2)22(14-19-7-5-4-6-8-19)26-16-25(29)21-11-12-24(28)23(15-21)27-32(3,30)31/h4-13,15,22,25-29H,14,16H2,1-3H3
InChIKeyCGQZKFYVAINFRN-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.99
Rot. Bonds9

About N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 19073196) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID19073196
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C
InChIInChI=1S/C25H30N2O4S/c1-17-9-10-20(13-18(17)2)22(14-19-7-5-4-6-8-19)26-16-25(29)21-11-12-24(28)23(15-21)27-32(3,30)31/h4-13,15,22,25-29H,14,16H2,1-3H3
InChIKeyCGQZKFYVAINFRN-UHFFFAOYSA-N
XLogP3.99
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide (CID 19073196) is N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is Cc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C.
What is the InChIKey of N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is CGQZKFYVAINFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17-9-10-20(13-18(17)2)22(14-19-7-5-4-6-8-19)26-16-25(29)21-11-12-24(28)23(15-21)27-32(3,30)31/h4-13,15,22,25-29H,14,16H2,1-3H3.
What are the key properties of N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 454.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[1-(3,4-dimethylphenyl)-2-phenylethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 19073196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).