N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

C27H32N2O4S — CID 22137427

IUPACN-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H32N2O4S/c1-21-5-6-22(2)27(19-21)34(31,32)29(20-23-7-11-25(30)12-8-23)24-9-13-26(14-10-24)33-18-17-28-15-3-4-16-28/h5-14,19,30H,3-4,15-18,20H2,1-2H3
InChIKeyWCLNQEHHVOEEMW-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.88
Rot. Bonds9

About N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide

N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (PubChem CID 22137427) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
PubChem CID22137427
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC NameN-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccc(OCCN3CCCC3)cc2)c1
InChIInChI=1S/C27H32N2O4S/c1-21-5-6-22(2)27(19-21)34(31,32)29(20-23-7-11-25(30)12-8-23)24-9-13-26(14-10-24)33-18-17-28-15-3-4-16-28/h5-14,19,30H,3-4,15-18,20H2,1-2H3
InChIKeyWCLNQEHHVOEEMW-UHFFFAOYSA-N
XLogP4.88
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137368
2-chloro-N-[(4-hydroxy-3-methylphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137396
N-[(4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 22137338
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10026885
4-chloro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137465
N-[(3-hydroxyphenyl)methyl]-4-propan-2-yl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137331
3-fluoro-N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 22137386
2-chloro-N-[(2-chloro-4-hydroxyphenyl)methyl]-4-fluoro-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 10437274
N-[(3-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 22137282
N-(4-hydroxyphenyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]benzenesulfonamide
CID 118727033
ethyl 2-[4-[(2,5-dimethylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]phenyl]acetate
CID 15997900
N-[(3-hydroxyphenyl)methyl]-2-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethenesulfonamide
CID 90903988

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide (CID 22137427) is N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(Cc2ccc(O)cc2)c2ccc(OCCN3CCCC3)cc2)c1.
What is the InChIKey of N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
The InChIKey is WCLNQEHHVOEEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-21-5-6-22(2)27(19-21)34(31,32)29(20-23-7-11-25(30)12-8-23)24-9-13-26(14-10-24)33-18-17-28-15-3-4-16-28/h5-14,19,30H,3-4,15-18,20H2,1-2H3.
What are the key properties of N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide?
N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide has a molecular weight of 480.63 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)methyl]-2,5-dimethyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 22137427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).