4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide

C28H32N2O4S — CID 28567240

IUPAC4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C28H32N2O4S/c1-20-15-17-30(18-16-20)28(31)25-19-23(13-14-26(25)34-3)35(32,33)29-27(22-10-5-4-6-11-22)24-12-8-7-9-21(24)2/h4-14,19-20,27,29H,15-18H2,1-3H3/t27-/m0/s1
InChIKeyAVQXXJZLRGENPD-MHZLTWQESA-N
MW492.64 g/mol
LogP4.94
Rot. Bonds7

About 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide

4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 28567240) has the molecular formula C28H32N2O4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID28567240
Molecular FormulaC28H32N2O4S
Molecular Weight492.64 g/mol
Exact Mass492.21
IUPAC Name4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C28H32N2O4S/c1-20-15-17-30(18-16-20)28(31)25-19-23(13-14-26(25)34-3)35(32,33)29-27(22-10-5-4-6-11-22)24-12-8-7-9-21(24)2/h4-14,19-20,27,29H,15-18H2,1-3H3/t27-/m0/s1
InChIKeyAVQXXJZLRGENPD-MHZLTWQESA-N
XLogP4.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-[(1R)-1-phenylpropyl]benzenesulfonamide
CID 99958491
4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 94019740
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 21367610
methyl 2-chloro-5-[[(R)-(2-methylphenyl)-phenylmethyl]sulfamoyl]benzoate
CID 100657490
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 21367006
4-methoxy-N-(3-methylbutyl)-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 21368120
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-naphthalen-1-ylbenzenesulfonamide
CID 21367621
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
3,4-dimethoxy-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 126395227

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide (CID 28567240) is 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](c2ccccc2)c2ccccc2C)cc1C(=O)N1CCC(C)CC1.
What is the InChIKey of 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is AVQXXJZLRGENPD-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-20-15-17-30(18-16-20)28(31)25-19-23(13-14-26(25)34-3)35(32,33)29-27(22-10-5-4-6-11-22)24-12-8-7-9-21(24)2/h4-14,19-20,27,29H,15-18H2,1-3H3/t27-/m0/s1.
What are the key properties of 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 492.64 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 28567240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).