3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide

C16H18N2O3S — CID 110639725

IUPAC3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c1
InChIInChI=1S/C16H18N2O3S/c1-12-4-3-5-14(10-12)22(19,20)17-13-6-7-15-16(11-13)21-9-8-18(15)2/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyWZCCBZSJBBEIDH-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.62
Rot. Bonds3

About 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide

3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide (PubChem CID 110639725) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
PubChem CID110639725
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
SMILESCc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c1
InChIInChI=1S/C16H18N2O3S/c1-12-4-3-5-14(10-12)22(19,20)17-13-6-7-15-16(11-13)21-9-8-18(15)2/h3-7,10-11,17H,8-9H2,1-2H3
InChIKeyWZCCBZSJBBEIDH-UHFFFAOYSA-N
XLogP2.62
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-7-yl)benzenesulfonamide
CID 40889445
2,4,6-trimethyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110412650
3-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)benzenesulfonamide
CID 110729389
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 110639743
N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)phenyl]-3-methylbenzenesulfonamide
CID 112989275
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzamide
CID 110412575
N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)butane-1-sulfonamide
CID 110639705
5-chloro-2-methoxy-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide
CID 110412691
N-[4-(1,1-dioxothiazinan-2-yl)-3-methylphenyl]-3-methylbenzenesulfonamide
CID 112505484
N-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-3-methylbenzenesulfonamide
CID 112984261
3-methyl-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzenesulfonamide
CID 112981487
3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The IUPAC name of 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide (CID 110639725) is 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide.
What is the SMILES notation for 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The canonical SMILES for 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide is Cc1cccc(S(=O)(=O)Nc2ccc3c(c2)OCCN3C)c1.
What is the InChIKey of 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
The InChIKey is WZCCBZSJBBEIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-12-4-3-5-14(10-12)22(19,20)17-13-6-7-15-16(11-13)21-9-8-18(15)2/h3-7,10-11,17H,8-9H2,1-2H3.
What are the key properties of 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide?
3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide has a molecular weight of 318.40 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)benzenesulfonamide is sourced from PubChem (CID 110639725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).