N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide

C21H27NO3S2 — CID 90604751

IUPACN-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C21H27NO3S2/c1-17(2)18-8-10-20(11-9-18)27(23,24)22-16-21(12-14-25-15-13-21)26-19-6-4-3-5-7-19/h3-11,17,22H,12-16H2,1-2H3
InChIKeyVAWNSSSNWMCWNP-UHFFFAOYSA-N
MW405.59 g/mol
LogP4.43
Rot. Bonds7

About N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide

N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 90604751) has the molecular formula C21H27NO3S2 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide
PubChem CID90604751
Molecular FormulaC21H27NO3S2
Molecular Weight405.59 g/mol
Exact Mass405.14
IUPAC NameN-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C21H27NO3S2/c1-17(2)18-8-10-20(11-9-18)27(23,24)22-16-21(12-14-25-15-13-21)26-19-6-4-3-5-7-19/h3-11,17,22H,12-16H2,1-2H3
InChIKeyVAWNSSSNWMCWNP-UHFFFAOYSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90604736
N-[(4-phenylsulfanyloxan-4-yl)methyl]naphthalene-2-sulfonamide
CID 90523303
2,3,5,6-tetramethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90523306
2,4-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 90604731
1-phenyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]methanesulfonamide
CID 90604724
2,2-dimethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]propanamide
CID 90604589
1-benzhydryl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 72717034
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
N-methyl-N'-[(4-phenylsulfanyloxan-4-yl)methyl]oxamide
CID 90604785
4-(dimethylamino)-N-[(4-ethylsulfanyloxan-4-yl)methyl]benzenesulfonamide
CID 86807764
N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 110292782
N-[2-(phenylsulfamoyl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 110408296

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide (CID 90604751) is N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(S(=O)(=O)NCC2(Sc3ccccc3)CCOCC2)cc1.
What is the InChIKey of N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is VAWNSSSNWMCWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3S2/c1-17(2)18-8-10-20(11-9-18)27(23,24)22-16-21(12-14-25-15-13-21)26-19-6-4-3-5-7-19/h3-11,17,22H,12-16H2,1-2H3.
What are the key properties of N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide?
N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 405.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylsulfanyloxan-4-yl)methyl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 90604751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).