N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide

C22H29NO5S — CID 170936388

IUPACN,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(C)C(C)CC=O)cc1
InChIInChI=1S/C22H29NO5S/c1-17(13-14-24)18(2)29(25,26)23(15-19-5-9-21(27-3)10-6-19)16-20-7-11-22(28-4)12-8-20/h5-12,14,17-18H,13,15-16H2,1-4H3
InChIKeyXAVFAMLTPIRBGY-UHFFFAOYSA-N
MW419.54 g/mol
LogP3.65
Rot. Bonds11

About N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide

N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide (PubChem CID 170936388) has the molecular formula C22H29NO5S and a molecular weight of 419.54 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
PubChem CID170936388
Molecular FormulaC22H29NO5S
Molecular Weight419.54 g/mol
Exact Mass419.18
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(C)C(C)CC=O)cc1
InChIInChI=1S/C22H29NO5S/c1-17(13-14-24)18(2)29(25,26)23(15-19-5-9-21(27-3)10-6-19)16-20-7-11-22(28-4)12-8-20/h5-12,14,17-18H,13,15-16H2,1-4H3
InChIKeyXAVFAMLTPIRBGY-UHFFFAOYSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide
CID 158198081
(3R,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide;(3S,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide
CID 158176703
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
(1R,2S)-1-(2,4-dibromophenyl)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 122702342
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
methyl (2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-methylbutanoate
CID 145359334
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
CID 134542446

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide (CID 170936388) is N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C(C)C(C)CC=O)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide?
The InChIKey is XAVFAMLTPIRBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5S/c1-17(13-14-24)18(2)29(25,26)23(15-19-5-9-21(27-3)10-6-19)16-20-7-11-22(28-4)12-8-20/h5-12,14,17-18H,13,15-16H2,1-4H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide?
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide has a molecular weight of 419.54 g/mol, XLogP of 3.65, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide is sourced from PubChem (CID 170936388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).