N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

C16H22N2O3S — CID 110641956

IUPACN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCc1cc(C)[nH]c1C
InChIInChI=1S/C16H22N2O3S/c1-10-6-15(21-5)16(7-11(10)2)22(19,20)17-9-14-8-12(3)18-13(14)4/h6-8,17-18H,9H2,1-5H3
InChIKeyXRAFXKASHNVMEA-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.74
Rot. Bonds5

About N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide

N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 110641956) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID110641956
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC NameN-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCc1cc(C)[nH]c1C
InChIInChI=1S/C16H22N2O3S/c1-10-6-15(21-5)16(7-11(10)2)22(19,20)17-9-14-8-12(3)18-13(14)4/h6-8,17-18H,9H2,1-5H3
InChIKeyXRAFXKASHNVMEA-UHFFFAOYSA-N
XLogP2.74
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dimethylfuran-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 90536200
2-methoxy-4,5-dimethyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzenesulfonamide
CID 110642099
2-methoxy-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43845640
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]benzenesulfonamide
CID 110416248
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 110416259
N-[2-(2,5-dimethyl-1H-pyrrol-3-yl)ethyl]-4-ethoxy-2,5-dimethylbenzenesulfonamide
CID 110415785
2-methoxy-4,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 110440479
2-methoxy-4,5-dimethyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzenesulfonamide
CID 110714475
2-methoxy-N,4,5-trimethylbenzenesulfonamide
CID 27243257
2-methoxy-4,5-dimethyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]benzenesulfonamide
CID 110660446
2-methoxy-4,5-dimethylbenzenesulfonohydrazide
CID 82081811
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-2-methylbenzenesulfonamide
CID 110783185

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 110641956) is N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCc1cc(C)[nH]c1C.
What is the InChIKey of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is XRAFXKASHNVMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-10-6-15(21-5)16(7-11(10)2)22(19,20)17-9-14-8-12(3)18-13(14)4/h6-8,17-18H,9H2,1-5H3.
What are the key properties of N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 322.43 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 110641956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).