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

C24H31NO5S — CID 154996475

IUPAC(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2(C)CC(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-18(24(2)13-21(26)14-24)17-31(27,28)25(15-19-5-9-22(29-3)10-6-19)16-20-7-11-23(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3/t18-/m1/s1
InChIKeyHEJBSUXYNUQQJS-GOSISDBHSA-N
MW445.58 g/mol
LogP4.04
Rot. Bonds10

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

(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide (PubChem CID 154996475) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
PubChem CID154996475
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2(C)CC(=O)C2)cc1
InChIInChI=1S/C24H31NO5S/c1-18(24(2)13-21(26)14-24)17-31(27,28)25(15-19-5-9-22(29-3)10-6-19)16-20-7-11-23(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3/t18-/m1/s1
InChIKeyHEJBSUXYNUQQJS-GOSISDBHSA-N
XLogP4.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.04
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)-N,N-bis[(4-methoxyphenyl)methyl]-2-(3-oxocyclobutyl)propane-1-sulfonamide
CID 154996476
(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 154996432
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
1-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 63664523
N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide
CID 167301192
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122702645
[(3R)-3-[(2S)-1-[bis[(4-methoxyphenyl)methyl]sulfamoyl]propan-2-yl]cyclobuten-1-yl] trifluoromethanesulfonate
CID 162473258
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide?
The IUPAC name of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide (CID 154996475) is (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide.
What is the SMILES notation for (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide?
The canonical SMILES for (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2(C)CC(=O)C2)cc1.
What is the InChIKey of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide?
The InChIKey is HEJBSUXYNUQQJS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-18(24(2)13-21(26)14-24)17-31(27,28)25(15-19-5-9-22(29-3)10-6-19)16-20-7-11-23(30-4)12-8-20/h5-12,18H,13-17H2,1-4H3/t18-/m1/s1.
What are the key properties of (2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide?
(2S)-N,N-bis[(4-methoxyphenyl)methyl]-2-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide has a molecular weight of 445.58 g/mol, XLogP of 4.04, 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-(1-methyl-3-oxocyclobutyl)propane-1-sulfonamide is sourced from PubChem (CID 154996475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).