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

C23H27Cl2NO5S — CID 154996432

IUPAC(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2(Cl)Cl)cc1
InChIInChI=1S/C23H27Cl2NO5S/c1-16(21-12-22(27)23(21,24)25)15-32(28,29)26(13-17-4-8-19(30-2)9-5-17)14-18-6-10-20(31-3)11-7-18/h4-11,16,21H,12-15H2,1-3H3/t16-,21?/m1/s1
InChIKeyZGVSJOWUKIRMII-UJONTBEJSA-N
MW500.44 g/mol
LogP4.43
Rot. Bonds10

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

(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 154996432) has the molecular formula C23H27Cl2NO5S and a molecular weight of 500.44 g/mol. Its IUPAC name is (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
PubChem CID154996432
Molecular FormulaC23H27Cl2NO5S
Molecular Weight500.44 g/mol
Exact Mass499.10
IUPAC Name(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2(Cl)Cl)cc1
InChIInChI=1S/C23H27Cl2NO5S/c1-16(21-12-22(27)23(21,24)25)15-32(28,29)26(13-17-4-8-19(30-2)9-5-17)14-18-6-10-20(31-3)11-7-18/h4-11,16,21H,12-15H2,1-3H3/t16-,21?/m1/s1
InChIKeyZGVSJOWUKIRMII-UJONTBEJSA-N
XLogP4.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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)-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
1-amino-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 70852168
(2R)-2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrimidin-2-yl)ethanesulfonamide
CID 122702645
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
1-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 63664523
3,3,3-trifluoro-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
CID 130367394
2-ethoxy-N,N-bis[(4-methoxyphenyl)methyl]-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 145191460
N,N-bis[(4-methoxyphenyl)methyl]-5-methyl-5-propan-2-ylcyclohepta-1,3,6-triene-1-sulfonamide
CID 167301192

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (CID 154996432) is (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@H](C)C2CC(=O)C2(Cl)Cl)cc1.
What is the InChIKey of (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is ZGVSJOWUKIRMII-UJONTBEJSA-N. The full InChI is InChI=1S/C23H27Cl2NO5S/c1-16(21-12-22(27)23(21,24)25)15-32(28,29)26(13-17-4-8-19(30-2)9-5-17)14-18-6-10-20(31-3)11-7-18/h4-11,16,21H,12-15H2,1-3H3/t16-,21?/m1/s1.
What are the key properties of (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
(2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 500.44 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dichloro-3-oxocyclobutyl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 154996432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).