N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide

C16H26N2O3S — CID 82098729

IUPACN-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H26N2O3S/c1-4-5-6-7-10-18-22(19,20)13-8-9-15-14(11-13)17-12-16(2,3)21-15/h8-9,11,17-18H,4-7,10,12H2,1-3H3
InChIKeyRUDMHVIKIIHHTQ-UHFFFAOYSA-N
MW326.46 g/mol
LogP3.13
Rot. Bonds7

About N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide

N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 82098729) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID82098729
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC NameN-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCCCCCNS(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C16H26N2O3S/c1-4-5-6-7-10-18-22(19,20)13-8-9-15-14(11-13)17-12-16(2,3)21-15/h8-9,11,17-18H,4-7,10,12H2,1-3H3
InChIKeyRUDMHVIKIIHHTQ-UHFFFAOYSA-N
XLogP3.13
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355130
N,N-diethyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098791
3,3-dimethyl-N-propyl-1,2-dihydroindole-6-sulfonamide
CID 70981718
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-hexyl-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107422191
3-nitro-N-octylbenzenesulfonamide
CID 19681347
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
N-nonylnaphthalene-2-sulfonamide
CID 19681387
2-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355156
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide (CID 82098729) is N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide is CCCCCCNS(=O)(=O)c1ccc2c(c1)NCC(C)(C)O2.
What is the InChIKey of N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is RUDMHVIKIIHHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-4-5-6-7-10-18-22(19,20)13-8-9-15-14(11-13)17-12-16(2,3)21-15/h8-9,11,17-18H,4-7,10,12H2,1-3H3.
What are the key properties of N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 326.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82098729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).