4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide

C25H34N2O4S — CID 94019740

IUPAC4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C25H34N2O4S/c1-18(2)16-23(20-8-6-5-7-9-20)26-32(29,30)21-10-11-24(31-4)22(17-21)25(28)27-14-12-19(3)13-15-27/h5-11,17-19,23,26H,12-16H2,1-4H3/t23-/m0/s1
InChIKeyQDXSMWMRGNTYQM-QHCPKHFHSA-N
MW458.62 g/mol
LogP4.63
Rot. Bonds8

About 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide

4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide (PubChem CID 94019740) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
PubChem CID94019740
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C25H34N2O4S/c1-18(2)16-23(20-8-6-5-7-9-20)26-32(29,30)21-10-11-24(31-4)22(17-21)25(28)27-14-12-19(3)13-15-27/h5-11,17-19,23,26H,12-16H2,1-4H3/t23-/m0/s1
InChIKeyQDXSMWMRGNTYQM-QHCPKHFHSA-N
XLogP4.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.63
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-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 28567240
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
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
3-(azepane-1-carbonyl)-4-methoxy-N-[(4-methylphenyl)-phenylmethyl]benzenesulfonamide
CID 43885368
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,5-trichlorophenyl)benzenesulfonamide
CID 21367006
4-methoxy-N-(4-phenylbutan-2-yl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 17200530
N-(2-ethylhexyl)-4-methoxy-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133164270
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide (CID 94019740) is 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)c2ccccc2)cc1C(=O)N1CCC(C)CC1.
What is the InChIKey of 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
The InChIKey is QDXSMWMRGNTYQM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-18(2)16-23(20-8-6-5-7-9-20)26-32(29,30)21-10-11-24(31-4)22(17-21)25(28)27-14-12-19(3)13-15-27/h5-11,17-19,23,26H,12-16H2,1-4H3/t23-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide?
4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide has a molecular weight of 458.62 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-3-methyl-1-phenylbutyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide is sourced from PubChem (CID 94019740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).