methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide

C17H27ClN2O6S2 — CID 159081432

IUPACmethane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide
SMILESC.COc1cccc(N)c1.COc1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S.CH4/c1-12-8-5-3-4-7(6-8)9-13(2,10)11;1-9-7-4-2-3-6(8)5-7;1-5(2,3)4;/h3-6,9H,1-2H3;2-5H,8H2,1H3;1H3;1H4
InChIKeyKAXGRQDRBPRRNC-UHFFFAOYSA-N
MW455.00 g/mol
LogP3.16
Rot. Bonds4

About methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide

methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide (PubChem CID 159081432) has the molecular formula C17H27ClN2O6S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Namemethane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide
PubChem CID159081432
Molecular FormulaC17H27ClN2O6S2
Molecular Weight455.00 g/mol
Exact Mass454.10
IUPAC Namemethane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide
SMILESC.COc1cccc(N)c1.COc1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl
InChIInChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S.CH4/c1-12-8-5-3-4-7(6-8)9-13(2,10)11;1-9-7-4-2-3-6(8)5-7;1-5(2,3)4;/h3-6,9H,1-2H3;2-5H,8H2,1H3;1H3;1H4
InChIKeyKAXGRQDRBPRRNC-UHFFFAOYSA-N
XLogP3.16
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-fluoroaniline;N-(3-fluorophenyl)methanesulfonamide;methane;methanesulfonyl chloride
CID 158930994
3-bromoaniline;N-(3-bromophenyl)methanesulfonamide;methanesulfonyl chloride
CID 159407379
N-[3-(4-methoxyphenoxy)phenyl]methanesulfonamide
CID 22168206
5-amino-2-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 29042708
3-methoxyaniline;sulfane
CID 174447811
4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 819759
3-N-(3-methoxyphenyl)benzene-1,3-disulfonamide
CID 31064512
2-amino-N-(3-methoxyphenyl)pyridine-4-sulfonamide
CID 55043864
4-(methanesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 958689
3,4-dichloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 7745694
3-amino-N-(3-methoxyphenyl)-2,6-dimethylbenzenesulfonamide
CID 43257405
4-amino-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 82843846

Frequently Asked Questions

What is the IUPAC name of methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide?
The IUPAC name of methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide (CID 159081432) is methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide.
What is the SMILES notation for methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide?
The canonical SMILES for methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide is C.COc1cccc(N)c1.COc1cccc(NS(C)(=O)=O)c1.CS(=O)(=O)Cl.
What is the InChIKey of methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide?
The InChIKey is KAXGRQDRBPRRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3S.C7H9NO.CH3ClO2S.CH4/c1-12-8-5-3-4-7(6-8)9-13(2,10)11;1-9-7-4-2-3-6(8)5-7;1-5(2,3)4;/h3-6,9H,1-2H3;2-5H,8H2,1H3;1H3;1H4.
What are the key properties of methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide?
methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide has a molecular weight of 455.00 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methanesulfonyl chloride;3-methoxyaniline;N-(3-methoxyphenyl)methanesulfonamide is sourced from PubChem (CID 159081432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).