N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide

C21H20N2O4S — CID 112989275

IUPACN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-15-3-2-4-19(13-15)28(24,25)23-17-7-5-16(6-8-17)22-18-9-10-20-21(14-18)27-12-11-26-20/h2-10,13-14,22-23H,11-12H2,1H3
InChIKeyQNCRMTMEZIIGPL-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.31
Rot. Bonds5

About N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide

N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide (PubChem CID 112989275) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
PubChem CID112989275
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCCO4)cc2)c1
InChIInChI=1S/C21H20N2O4S/c1-15-3-2-4-19(13-15)28(24,25)23-17-7-5-16(6-8-17)22-18-9-10-20-21(14-18)27-12-11-26-20/h2-10,13-14,22-23H,11-12H2,1H3
InChIKeyQNCRMTMEZIIGPL-UHFFFAOYSA-N
XLogP4.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112986000
N-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)quinoxalin-2-yl]-3-methylbenzenesulfonamide
CID 1399255
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]benzenesulfonamide
CID 112989197
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
(E)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 55349221
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110639725
4-methyl-N-[4-(3-methylanilino)phenyl]benzenesulfonamide
CID 112985985
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1102354
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)phenyl]-2-(3-methylphenoxy)acetamide
CID 46520435
N-(4-chlorophenyl)-3-methylbenzenesulfonamide
CID 805135
3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839104

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide (CID 112989275) is N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc(Nc3ccc4c(c3)OCCO4)cc2)c1.
What is the InChIKey of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide?
The InChIKey is QNCRMTMEZIIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-3-2-4-19(13-15)28(24,25)23-17-7-5-16(6-8-17)22-18-9-10-20-21(14-18)27-12-11-26-20/h2-10,13-14,22-23H,11-12H2,1H3.
What are the key properties of N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide?
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide has a molecular weight of 396.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 112989275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).