N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide

C15H25N3O3S — CID 82355130

IUPACN-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCC1(CC)CNc2cc(S(=O)(=O)NCCCN)ccc2O1
InChIInChI=1S/C15H25N3O3S/c1-3-15(4-2)11-17-13-10-12(6-7-14(13)21-15)22(19,20)18-9-5-8-16/h6-7,10,17-18H,3-5,8-9,11,16H2,1-2H3
InChIKeyNARTZLCNYFXMFV-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.68
Rot. Bonds7

About N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide

N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 82355130) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID82355130
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCCC1(CC)CNc2cc(S(=O)(=O)NCCCN)ccc2O1
InChIInChI=1S/C15H25N3O3S/c1-3-15(4-2)11-17-13-10-12(6-7-14(13)21-15)22(19,20)18-9-5-8-16/h6-7,10,17-18H,3-5,8-9,11,16H2,1-2H3
InChIKeyNARTZLCNYFXMFV-UHFFFAOYSA-N
XLogP1.68
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098729
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-(2-aminoethyl)-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 82355108
3,3-dimethyl-N-propyl-1,2-dihydroindole-6-sulfonamide
CID 70981718
N-(3-aminopropyl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 28754114
N-(3-aminopropyl)-4-ethylbenzenesulfonamide
CID 28754062
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
N-[3-(ethylamino)propyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43606655
N-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-sulfonamide
CID 110759072
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N,N-diethyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098791

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide (CID 82355130) is N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide is CCC1(CC)CNc2cc(S(=O)(=O)NCCCN)ccc2O1.
What is the InChIKey of N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is NARTZLCNYFXMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-3-15(4-2)11-17-13-10-12(6-7-14(13)21-15)22(19,20)18-9-5-8-16/h6-7,10,17-18H,3-5,8-9,11,16H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide?
N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 327.45 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82355130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).