N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide

C17H24N4O6S — CID 92871025

IUPACN-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1
InChIInChI=1S/C17H24N4O6S/c1-12-16(22)19-14-11-13(3-4-15(14)27-12)28(24,25)21-8-6-20(7-9-21)17(23)18-5-10-26-2/h3-4,11-12H,5-10H2,1-2H3,(H,18,23)(H,19,22)/t12-/m1/s1
InChIKeyDZHFVCNVXDRMJW-GFCCVEGCSA-N
MW412.47 g/mol
LogP0.07
Rot. Bonds5

About N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide

N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide (PubChem CID 92871025) has the molecular formula C17H24N4O6S and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
PubChem CID92871025
Molecular FormulaC17H24N4O6S
Molecular Weight412.47 g/mol
Exact Mass412.14
IUPAC NameN-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
SMILESCOCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1
InChIInChI=1S/C17H24N4O6S/c1-12-16(22)19-14-11-13(3-4-15(14)27-12)28(24,25)21-8-6-20(7-9-21)17(23)18-5-10-26-2/h3-4,11-12H,5-10H2,1-2H3,(H,18,23)(H,19,22)/t12-/m1/s1
InChIKeyDZHFVCNVXDRMJW-GFCCVEGCSA-N
XLogP0.07
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064961
N-(5-chloro-2-methoxyphenyl)-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92870990
2-methyl-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53065007
(2S)-6-[4-(2-methoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067489
N-[4-[2-[4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazin-1-yl]-2-oxoethyl]phenyl]acetamide
CID 53064950
6-[4-(4-ethoxybenzoyl)piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 53064989
(2S)-6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]sulfonyl-2-methyl-4H-1,4-benzoxazin-3-one
CID 95067487
(2R)-N-(3-methoxypropyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 51497441
N-(furan-2-ylmethyl)-1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-4-carboxamide
CID 53068494
(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 124853473
(3R)-1-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperidine-3-carboxylic acid
CID 92863909

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide (CID 92871025) is N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide is COCCNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)O3)CC1.
What is the InChIKey of N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide?
The InChIKey is DZHFVCNVXDRMJW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O6S/c1-12-16(22)19-14-11-13(3-4-15(14)27-12)28(24,25)21-8-6-20(7-9-21)17(23)18-5-10-26-2/h3-4,11-12H,5-10H2,1-2H3,(H,18,23)(H,19,22)/t12-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide?
N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide is sourced from PubChem (CID 92871025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).