N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide

C19H28N4O5S — CID 24598510

IUPACN,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC1
InChIInChI=1S/C19H28N4O5S/c1-4-21(5-2)29(26,27)22-12-10-20(11-13-22)18(24)14-23-16-8-6-7-9-17(16)28-15(3)19(23)25/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyPHANJZNAFCRCKU-UHFFFAOYSA-N
MW424.52 g/mol
LogP0.53
Rot. Bonds6

About N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide

N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide (PubChem CID 24598510) has the molecular formula C19H28N4O5S and a molecular weight of 424.52 g/mol. Its IUPAC name is N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
PubChem CID24598510
Molecular FormulaC19H28N4O5S
Molecular Weight424.52 g/mol
Exact Mass424.18
IUPAC NameN,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC1
InChIInChI=1S/C19H28N4O5S/c1-4-21(5-2)29(26,27)22-12-10-20(11-13-22)18(24)14-23-16-8-6-7-9-17(16)28-15(3)19(23)25/h6-9,15H,4-5,10-14H2,1-3H3
InChIKeyPHANJZNAFCRCKU-UHFFFAOYSA-N
XLogP0.53
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 18131937
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
(2S)-2-methyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 25346949
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 120656733
4-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one;hydrochloride
CID 120656732
2-methyl-4-[2-(3-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119578873
2-methyl-N-[1-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl]benzamide
CID 46452089
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
2-[(2S)-4-[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]morpholin-2-yl]acetic acid
CID 125153960
(2R)-4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 27007130
4-[3-(azepan-1-yl)-3-oxopropyl]-2-methyl-1,4-benzoxazin-3-one
CID 51264814

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide?
The IUPAC name of N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide (CID 24598510) is N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(C)Oc3ccccc32)CC1.
What is the InChIKey of N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide?
The InChIKey is PHANJZNAFCRCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5S/c1-4-21(5-2)29(26,27)22-12-10-20(11-13-22)18(24)14-23-16-8-6-7-9-17(16)28-15(3)19(23)25/h6-9,15H,4-5,10-14H2,1-3H3.
What are the key properties of N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide?
N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide has a molecular weight of 424.52 g/mol, XLogP of 0.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperazine-1-sulfonamide is sourced from PubChem (CID 24598510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).