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

C19H22ClNO4S2 — CID 19785597

IUPACN-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
SMILESCOC1(c2cccc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H22ClNO4S2/c1-24-19(8-10-25-11-9-19)14-4-3-5-15(12-14)26-16-6-7-18(17(20)13-16)21-27(2,22)23/h3-7,12-13,21H,8-11H2,1-2H3
InChIKeyIXCHLPIGJMHQPP-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.51
Rot. Bonds6

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

N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide (PubChem CID 19785597) has the molecular formula C19H22ClNO4S2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
PubChem CID19785597
Molecular FormulaC19H22ClNO4S2
Molecular Weight427.98 g/mol
Exact Mass427.07
IUPAC NameN-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
SMILESCOC1(c2cccc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1
InChIInChI=1S/C19H22ClNO4S2/c1-24-19(8-10-25-11-9-19)14-4-3-5-15(12-14)26-16-6-7-18(17(20)13-16)21-27(2,22)23/h3-7,12-13,21H,8-11H2,1-2H3
InChIKeyIXCHLPIGJMHQPP-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-chloro-4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide
CID 19785614
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propanamide
CID 19764822
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-sulfonamide
CID 57117829
4-methoxy-4-[3-[4-(2-methoxypropan-2-yl)phenyl]sulfanylphenyl]oxane
CID 19764814
4-[3-(6-bromonaphthalen-2-yl)sulfanylphenyl]-4-methoxyoxane
CID 19764786
N-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]-N,4-dimethylpiperazine-1-carboxamide;hydrochloride
CID 19925659
4-methoxy-4-phenyloxane
CID 21049814
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140
N-(4-chloro-2-phenylmethoxyphenyl)-N-[[3-(4-methoxyoxan-4-yl)phenyl]methyl]methanesulfonamide
CID 53322985
5-[4-(4-methoxyoxan-4-yl)thiophen-2-yl]sulfanyl-1,3-dihydroinden-2-one
CID 54504693
methyl 3-chloro-4-(methanesulfonamido)benzoate
CID 91671526
6-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanyl-1-methylquinolin-2-one
CID 19088461

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The IUPAC name of N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide (CID 19785597) is N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide is COC1(c2cccc(Sc3ccc(NS(C)(=O)=O)c(Cl)c3)c2)CCOCC1.
What is the InChIKey of N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
The InChIKey is IXCHLPIGJMHQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO4S2/c1-24-19(8-10-25-11-9-19)14-4-3-5-15(12-14)26-16-6-7-18(17(20)13-16)21-27(2,22)23/h3-7,12-13,21H,8-11H2,1-2H3.
What are the key properties of N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide?
N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide has a molecular weight of 427.98 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]methanesulfonamide is sourced from PubChem (CID 19785597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).