N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide

C17H18ClNO5S — CID 30019973

IUPACN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(25(20,21)14-5-3-13(22-2)4-6-14)11-12-9-15(18)17-16(10-12)23-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyJSBRNDWZIKZVPO-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.94
Rot. Bonds5

About N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide (PubChem CID 30019973) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide
PubChem CID30019973
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC NameN-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C17H18ClNO5S/c1-19(25(20,21)14-5-3-13(22-2)4-6-14)11-12-9-15(18)17-16(10-12)23-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyJSBRNDWZIKZVPO-UHFFFAOYSA-N
XLogP2.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide (CID 30019973) is N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide?
The InChIKey is JSBRNDWZIKZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-19(25(20,21)14-5-3-13(22-2)4-6-14)11-12-9-15(18)17-16(10-12)23-7-8-24-17/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide?
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide has a molecular weight of 383.85 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 30019973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).