N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

C23H31N5O5S — CID 53106755

IUPACN-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCN1CCCCCC1)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C23H31N5O5S/c1-16-12-18-19(13-20(16)34(30,31)24-8-11-27-9-4-2-3-5-10-27)32-15-22(29)28(18)14-21-25-23(33-26-21)17-6-7-17/h12-13,17,24H,2-11,14-15H2,1H3
InChIKeyKIMHIMPJVIEIPL-UHFFFAOYSA-N
MW489.60 g/mol
LogP2.34
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide

N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106755) has the molecular formula C23H31N5O5S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106755
Molecular FormulaC23H31N5O5S
Molecular Weight489.60 g/mol
Exact Mass489.20
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1cc2c(cc1S(=O)(=O)NCCN1CCCCCC1)OCC(=O)N2Cc1noc(C2CC2)n1
InChIInChI=1S/C23H31N5O5S/c1-16-12-18-19(13-20(16)34(30,31)24-8-11-27-9-4-2-3-5-10-27)32-15-22(29)28(18)14-21-25-23(33-26-21)17-6-7-17/h12-13,17,24H,2-11,14-15H2,1H3
InChIKeyKIMHIMPJVIEIPL-UHFFFAOYSA-N
XLogP2.34
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
CID 53199212
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-7-sulfonamide
CID 53106732
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106717
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
N-benzyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-7-sulfonamide
CID 53106721
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
N-[(4-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106755) is N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1cc2c(cc1S(=O)(=O)NCCN1CCCCCC1)OCC(=O)N2Cc1noc(C2CC2)n1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is KIMHIMPJVIEIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5S/c1-16-12-18-19(13-20(16)34(30,31)24-8-11-27-9-4-2-3-5-10-27)32-15-22(29)28(18)14-21-25-23(33-26-21)17-6-7-17/h12-13,17,24H,2-11,14-15H2,1H3.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).