N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide

C27H30ClNO5S — CID 53322985

IUPACN-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide
SMILESCOC1(c2cccc(CN(c3ccc(Cl)cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIInChI=1S/C27H30ClNO5S/c1-32-27(13-15-33-16-14-27)23-10-6-9-22(17-23)19-29(35(2,30)31)25-12-11-24(28)18-26(25)34-20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyJOUJSWZHVMSGGA-UHFFFAOYSA-N
MW516.06 g/mol
LogP5.54
Rot. Bonds9

About N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide

N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide (PubChem CID 53322985) has the molecular formula C27H30ClNO5S and a molecular weight of 516.06 g/mol. Its IUPAC name is N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide
PubChem CID53322985
Molecular FormulaC27H30ClNO5S
Molecular Weight516.06 g/mol
Exact Mass515.15
IUPAC NameN-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide
SMILESCOC1(c2cccc(CN(c3ccc(Cl)cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1
InChIInChI=1S/C27H30ClNO5S/c1-32-27(13-15-33-16-14-27)23-10-6-9-22(17-23)19-29(35(2,30)31)25-12-11-24(28)18-26(25)34-20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3
InChIKeyJOUJSWZHVMSGGA-UHFFFAOYSA-N
XLogP5.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]-N-(2-phenylmethoxyphenyl)methanesulfonamide
CID 53324810
4-methoxy-4-[3-(naphthalen-2-yloxymethyl)phenyl]oxane
CID 10427847
N-(4-chloro-2-methoxyphenyl)-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 14720349
N-[(3-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 838647
2,5-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42657272
N-benzyl-N-(2-methoxyphenyl)methanesulfonamide
CID 6459309
2-[benzyl(methylsulfonyl)amino]-N-[(1R)-1-(4-chlorophenyl)ethyl]-4,5-dimethoxybenzamide
CID 30151241
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785597
N-benzyl-N-(2-chloro-6-phenylmethoxy-3-propanoylphenyl)methanesulfonamide
CID 174454774
4-methoxy-4-[4-(naphthalen-2-ylmethoxy)phenyl]oxane
CID 14985899
2-[(4-chlorophenyl)methyl-methylsulfonylamino]-4,5-dimethoxy-N-(4-phenylbutan-2-yl)benzamide
CID 43889469
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide?
The IUPAC name of N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide (CID 53322985) is N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide is COC1(c2cccc(CN(c3ccc(Cl)cc3OCc3ccccc3)S(C)(=O)=O)c2)CCOCC1.
What is the InChIKey of N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide?
The InChIKey is JOUJSWZHVMSGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5S/c1-32-27(13-15-33-16-14-27)23-10-6-9-22(17-23)19-29(35(2,30)31)25-12-11-24(28)18-26(25)34-20-21-7-4-3-5-8-21/h3-12,17-18H,13-16,19-20H2,1-2H3.
What are the key properties of N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide?
N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide has a molecular weight of 516.06 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 53322985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).