N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

C15H25N3O3S — CID 82355141

IUPACN-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)C1CN(C)c2cc(S(=O)(=O)NCCCN)ccc2O1
InChIInChI=1S/C15H25N3O3S/c1-11(2)15-10-18(3)13-9-12(5-6-14(13)21-15)22(19,20)17-8-4-7-16/h5-6,9,11,15,17H,4,7-8,10,16H2,1-3H3
InChIKeyOJWKIZDCBPUCMH-UHFFFAOYSA-N
MW327.45 g/mol
LogP1.17
Rot. Bonds6

About N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide

N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (PubChem CID 82355141) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
PubChem CID82355141
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC NameN-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
SMILESCC(C)C1CN(C)c2cc(S(=O)(=O)NCCCN)ccc2O1
InChIInChI=1S/C15H25N3O3S/c1-11(2)15-10-18(3)13-9-12(5-6-14(13)21-15)22(19,20)17-8-4-7-16/h5-6,9,11,15,17H,4,7-8,10,16H2,1-3H3
InChIKeyOJWKIZDCBPUCMH-UHFFFAOYSA-N
XLogP1.17
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 82355041
N,2-diethyl-4-methyl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355198
2-propan-2-yl-N-propyl-3,4-dihydro-2H-1,4-benzoxazine-6-sulfonamide
CID 82355205
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
1-N-(3-aminopropyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 119961996
N-(3-aminopropyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 119962294
N-(3-aminopropyl)-3,4-dichlorobenzenesulfonamide
CID 28754074
N-(3-aminopropyl)-3-chloro-4-methylbenzenesulfonamide;hydrochloride
CID 119962113
N-(3-aminopropyl)-2,2-diethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82355130
N-(4-hydroxypentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 107271149
1-N-(3-aminopropyl)-4-N-cyclopropylbenzene-1,4-disulfonamide
CID 119962220
N-(3-aminopropyl)-3-fluoro-4-methylsulfonylbenzenesulfonamide
CID 119961970

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide (CID 82355141) is N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is CC(C)C1CN(C)c2cc(S(=O)(=O)NCCCN)ccc2O1.
What is the InChIKey of N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
The InChIKey is OJWKIZDCBPUCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-11(2)15-10-18(3)13-9-12(5-6-14(13)21-15)22(19,20)17-8-4-7-16/h5-6,9,11,15,17H,4,7-8,10,16H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide?
N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide has a molecular weight of 327.45 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-methyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 82355141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).