6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

About 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133240511) has the molecular formula C30H37N3O8S2 and a molecular weight of 631.77 g/mol. Its IUPAC name is 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name	6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID	133240511
Molecular Formula	C30H37N3O8S2
Molecular Weight	631.77 g/mol
Exact Mass	631.20
IUPAC Name	6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILES	COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1
InChI	InChI=1S/C30H37N3O8S2/c1-30(2,3)21-7-16-27-26(19-21)33(43(37,38)25-12-8-22(39-6)9-13-25)20-28(41-27)29(34)31-17-18-40-23-10-14-24(15-11-23)42(35,36)32(4)5/h7-16,19,28H,17-18,20H2,1-6H3,(H,31,34)
InChIKey	VQIMVYQXMCCOEX-UHFFFAOYSA-N
XLogP	3.39
TPSA	131.55 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133240511) is 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2CC(C(=O)NCCOc3ccc(S(=O)(=O)N(C)C)cc3)Oc3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is VQIMVYQXMCCOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8S2/c1-30(2,3)21-7-16-27-26(19-21)33(43(37,38)25-12-8-22(39-6)9-13-25)20-28(41-27)29(34)31-17-18-40-23-10-14-24(15-11-23)42(35,36)32(4)5/h7-16,19,28H,17-18,20H2,1-6H3,(H,31,34).

What are the key properties of 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 631.77 g/mol, XLogP of 3.39, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133240511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).