(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide

C40H50N2O10S2 — CID 158198081

IUPAC(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide
SMILESCC[C@@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.CC[C@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/2C20H25NO5S/c2*1-4-20(15-22)27(23,24)21(13-16-5-9-18(25-2)10-6-16)14-17-7-11-19(26-3)12-8-17/h2*5-12,15,20H,4,13-14H2,1-3H3/t2*20-/m10/s1
InChIKeyGAOXUOHCIMKFSW-ZCLATKBISA-N
MW782.98 g/mol
LogP6.03
Rot. Bonds20

About (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide

(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide (PubChem CID 158198081) has the molecular formula C40H50N2O10S2 and a molecular weight of 782.98 g/mol. Its IUPAC name is (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide.

Molecular Properties

Compound Name(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide
PubChem CID158198081
Molecular FormulaC40H50N2O10S2
Molecular Weight782.98 g/mol
Exact Mass782.29
IUPAC Name(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide
SMILESCC[C@@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.CC[C@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/2C20H25NO5S/c2*1-4-20(15-22)27(23,24)21(13-16-5-9-18(25-2)10-6-16)14-17-7-11-19(26-3)12-8-17/h2*5-12,15,20H,4,13-14H2,1-3H3/t2*20-/m10/s1
InChIKeyGAOXUOHCIMKFSW-ZCLATKBISA-N
XLogP6.03
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.98
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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
N,N-bis[(4-methoxyphenyl)methyl]-3-methyl-5-oxopentane-2-sulfonamide
CID 170936388
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
N,N-bis[(4-methoxyphenyl)methyl]methanesulfonamide
CID 71200548
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
(2R)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide;(2S)-1-methoxy-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]pent-4-ene-2-sulfonamide
CID 159970281
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
methyl (2R)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-methylbutanoate
CID 145359334
1-bromo-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 83084527
1-chloro-N-ethyl-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 63664523
methyl (2R)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate;methyl (2S)-2-[(4-methoxyphenyl)methyl-[(4-methylphenyl)methyl]sulfamoyl]pent-4-enoate
CID 158126674
2-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylhept-6-ene-3-sulfonamide
CID 130367829

Frequently Asked Questions

What is the IUPAC name of (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide?
The IUPAC name of (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide (CID 158198081) is (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide.
What is the SMILES notation for (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide?
The canonical SMILES for (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide is CC[C@@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.CC[C@H](C=O)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide?
The InChIKey is GAOXUOHCIMKFSW-ZCLATKBISA-N. The full InChI is InChI=1S/2C20H25NO5S/c2*1-4-20(15-22)27(23,24)21(13-16-5-9-18(25-2)10-6-16)14-17-7-11-19(26-3)12-8-17/h2*5-12,15,20H,4,13-14H2,1-3H3/t2*20-/m10/s1.
What are the key properties of (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide?
(2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide has a molecular weight of 782.98 g/mol, XLogP of 6.03, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide;(2S)-N,N-bis[(4-methoxyphenyl)methyl]-1-oxobutane-2-sulfonamide is sourced from PubChem (CID 158198081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).