N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

C28H34N2O4S — CID 22137331

IUPACN-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2cccc(O)c2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-22(2)24-8-14-28(15-9-24)35(32,33)30(21-23-6-5-7-26(31)20-23)25-10-12-27(13-11-25)34-19-18-29-16-3-4-17-29/h5-15,20,22,31H,3-4,16-19,21H2,1-2H3
InChIKeyIZDFHQGDTUXAJP-UHFFFAOYSA-N
MW494.66 g/mol
LogP5.39
Rot. Bonds10

About N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 22137331) has the molecular formula C28H34N2O4S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID22137331
Molecular FormulaC28H34N2O4S
Molecular Weight494.66 g/mol
Exact Mass494.22
IUPAC NameN-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)N(Cc2cccc(O)c2)c2ccc(OCCN3CCCC3)cc2)cc1
InChIInChI=1S/C28H34N2O4S/c1-22(2)24-8-14-28(15-9-24)35(32,33)30(21-23-6-5-7-26(31)20-23)25-10-12-27(13-11-25)34-19-18-29-16-3-4-17-29/h5-15,20,22,31H,3-4,16-19,21H2,1-2H3
InChIKeyIZDFHQGDTUXAJP-UHFFFAOYSA-N
XLogP5.39
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22137282
3-fluoro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137386
N-[(3-hydroxyphenyl)methyl]-2-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenesulfonamide
CID 90903988
3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137368
N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 22137338
2-chloro-N-[(4-hydroxy-3-methylphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137396
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137427
N-(4-hydroxyphenyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 118727033
CID 161147503
CID 161147503
2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10437274

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 22137331) is N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is CC(C)c1ccc(S(=O)(=O)N(Cc2cccc(O)c2)c2ccc(OCCN3CCCC3)cc2)cc1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is IZDFHQGDTUXAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O4S/c1-22(2)24-8-14-28(15-9-24)35(32,33)30(21-23-6-5-7-26(31)20-23)25-10-12-27(13-11-25)34-19-18-29-16-3-4-17-29/h5-15,20,22,31H,3-4,16-19,21H2,1-2H3.
What are the key properties of N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 494.66 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 22137331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).