(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide

C23H29NO5S — CID 154996476

IUPAC(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2)cc1
InChIInChI=1S/C23H29NO5S/c1-17(20-12-21(25)13-20)16-30(26,27)24(14-18-4-8-22(28-2)9-5-18)15-19-6-10-23(29-3)11-7-19/h4-11,17,20H,12-16H2,1-3H3/t17-/m1/s1
InChIKeyQROKOSXOSBUHTB-QGZVFWFLSA-N
MW431.55 g/mol
LogP3.65
Rot. Bonds10

About (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide

(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide (PubChem CID 154996476) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
PubChem CID154996476
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2)cc1
InChIInChI=1S/C23H29NO5S/c1-17(20-12-21(25)13-20)16-30(26,27)24(14-18-4-8-22(28-2)9-5-18)15-19-6-10-23(29-3)11-7-19/h4-11,17,20H,12-16H2,1-3H3/t17-/m1/s1
InChIKeyQROKOSXOSBUHTB-QGZVFWFLSA-N
XLogP3.65
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 162473246
(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 154996432
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
CID 154996475
[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473258
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
(2R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122702645
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
2-ethoxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 145191460
1-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 63664523

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide?
The IUPAC name of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide (CID 154996476) is (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide.
What is the SMILES notation for (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide?
The canonical SMILES for (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2)cc1.
What is the InChIKey of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide?
The InChIKey is QROKOSXOSBUHTB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-17(20-12-21(25)13-20)16-30(26,27)24(14-18-4-8-22(28-2)9-5-18)15-19-6-10-23(29-3)11-7-19/h4-11,17,20H,12-16H2,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide?
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide has a molecular weight of 431.55 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide is sourced from PubChem (CID 154996476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).