N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

C19H17N3O4S — CID 167896624

IUPACN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1noc(-c2cccc(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1
InChIInChI=1S/C19H17N3O4S/c1-13-20-19(26-21-13)15-6-4-7-16(11-15)22-27(23,24)17-9-10-25-18-8-3-2-5-14(18)12-17/h2-8,11-12,22H,9-10H2,1H3
InChIKeySMRQVQGWHPVXPP-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.61
Rot. Bonds4

About N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide

N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (PubChem CID 167896624) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
PubChem CID167896624
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC NameN-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
SMILESCc1noc(-c2cccc(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1
InChIInChI=1S/C19H17N3O4S/c1-13-20-19(26-21-13)15-6-4-7-16(11-15)22-27(23,24)17-9-10-25-18-8-3-2-5-14(18)12-17/h2-8,11-12,22H,9-10H2,1H3
InChIKeySMRQVQGWHPVXPP-UHFFFAOYSA-N
XLogP3.61
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide with MolForge

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Related Compounds

N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167976523
2,4,6-trimethyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643728
3,4-dichloro-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110418417
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50839104
4-fluoro-3-methyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643729
2,5-dimethoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110418422
2,3-dihydro-1-benzoxepine-4-sulfonyl chloride
CID 75480847
5-chloro-2-methoxy-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110418448
4-ethoxy-2,5-dimethyl-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643747
3-chloro-N-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 110643674
N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide
CID 167944528
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110643698

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The IUPAC name of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide (CID 167896624) is N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide.
What is the SMILES notation for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The canonical SMILES for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is Cc1noc(-c2cccc(NS(=O)(=O)C3=Cc4ccccc4OCC3)c2)n1.
What is the InChIKey of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
The InChIKey is SMRQVQGWHPVXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-13-20-19(26-21-13)15-6-4-7-16(11-15)22-27(23,24)17-9-10-25-18-8-3-2-5-14(18)12-17/h2-8,11-12,22H,9-10H2,1H3.
What are the key properties of N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide?
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide has a molecular weight of 383.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1-benzoxepine-4-sulfonamide is sourced from PubChem (CID 167896624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).