4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

C21H26N2O4S — CID 92677584

IUPAC4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O4S/c1-15-6-8-17(9-7-15)16(2)22-28(25,26)18-10-11-20(27-3)19(14-18)21(24)23-12-4-5-13-23/h6-11,14,16,22H,4-5,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLRZMVOOOUJVCDQ-INIZCTEOSA-N
MW402.52 g/mol
LogP3.28
Rot. Bonds6

About 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide

4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (PubChem CID 92677584) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
PubChem CID92677584
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1C(=O)N1CCCC1
InChIInChI=1S/C21H26N2O4S/c1-15-6-8-17(9-7-15)16(2)22-28(25,26)18-10-11-20(27-3)19(14-18)21(24)23-12-4-5-13-23/h6-11,14,16,22H,4-5,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLRZMVOOOUJVCDQ-INIZCTEOSA-N
XLogP3.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 28633946
3-(azepane-1-carbonyl)-N-[(1S)-1-(4-ethylphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 100735815
3-(azepane-1-carbonyl)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-methoxybenzenesulfonamide
CID 30393288
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 99130763
2-methoxy-5-[[(1R)-1-(4-methylphenyl)ethyl]sulfamoyl]-N-propan-2-ylbenzamide
CID 28572520
4-methoxy-N-[(2S)-1-methoxypropan-2-yl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 40769366
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530
4-methoxy-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 100759072
5-[[(1R)-1-(4-fluorophenyl)ethyl]sulfamoyl]-2-methoxy-N-propan-2-ylbenzamide
CID 92680004

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide (CID 92677584) is 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(C)cc2)cc1C(=O)N1CCCC1.
What is the InChIKey of 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
The InChIKey is LRZMVOOOUJVCDQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-15-6-8-17(9-7-15)16(2)22-28(25,26)18-10-11-20(27-3)19(14-18)21(24)23-12-4-5-13-23/h6-11,14,16,22H,4-5,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide?
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide has a molecular weight of 402.52 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 92677584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).