N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide

C22H29N5O3S — CID 89248566

IUPACN-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide
SMILESC=Cc1ccc(N2CCCNCC2)cc1N(N)S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H29N5O3S/c1-3-17-5-6-18(26-11-4-9-24-10-12-26)15-21(17)27(23)31(28,29)19-7-8-20-22(16-19)30-14-13-25(20)2/h3,5-8,15-16,24H,1,4,9-14,23H2,2H3
InChIKeyOXDAGZSZYJHOFS-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.03
Rot. Bonds5

About N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide

N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide (PubChem CID 89248566) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide.

Molecular Properties

Compound NameN-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide
PubChem CID89248566
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC NameN-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide
SMILESC=Cc1ccc(N2CCCNCC2)cc1N(N)S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C22H29N5O3S/c1-3-17-5-6-18(26-11-4-9-24-10-12-26)15-21(17)27(23)31(28,29)19-7-8-20-22(16-19)30-14-13-25(20)2/h3,5-8,15-16,24H,1,4,9-14,23H2,2H3
InChIKeyOXDAGZSZYJHOFS-UHFFFAOYSA-N
XLogP2.03
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide?
The IUPAC name of N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide (CID 89248566) is N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide.
What is the SMILES notation for N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide?
The canonical SMILES for N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide is C=Cc1ccc(N2CCCNCC2)cc1N(N)S(=O)(=O)c1ccc2c(c1)OCCN2C.
What is the InChIKey of N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide?
The InChIKey is OXDAGZSZYJHOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-3-17-5-6-18(26-11-4-9-24-10-12-26)15-21(17)27(23)31(28,29)19-7-8-20-22(16-19)30-14-13-25(20)2/h3,5-8,15-16,24H,1,4,9-14,23H2,2H3.
What are the key properties of N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide?
N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide has a molecular weight of 443.57 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,4-diazepan-1-yl)-2-ethenylphenyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonohydrazide is sourced from PubChem (CID 89248566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).