4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide

C20H21ClN4O5S — CID 92870949

IUPAC4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide
SMILESC[C@H]1Oc2cc(S(=O)(=O)N3CCN(C(=O)Nc4ccccc4)CC3)c(Cl)cc2NC1=O
InChIInChI=1S/C20H21ClN4O5S/c1-13-19(26)23-16-11-15(21)18(12-17(16)30-13)31(28,29)25-9-7-24(8-10-25)20(27)22-14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyBRSROSXUHKHFKV-CYBMUJFWSA-N
MW464.93 g/mol
LogP2.60
Rot. Bonds3

About 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide

4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide (PubChem CID 92870949) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide
PubChem CID92870949
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Name4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide
SMILESC[C@H]1Oc2cc(S(=O)(=O)N3CCN(C(=O)Nc4ccccc4)CC3)c(Cl)cc2NC1=O
InChIInChI=1S/C20H21ClN4O5S/c1-13-19(26)23-16-11-15(21)18(12-17(16)30-13)31(28,29)25-9-7-24(8-10-25)20(27)22-14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1
InChIKeyBRSROSXUHKHFKV-CYBMUJFWSA-N
XLogP2.60
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[4-[(6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperazine-1-carbonyl]benzonitrile
CID 53064839
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269
N-(3,4-dimethylphenyl)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperazine-1-carboxamide
CID 46329396
(2S)-7-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067197
(2R)-2,6-dimethyl-7-[4-(2-oxochromene-3-carbonyl)piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92501814
(2R)-7-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067246
N-(5-chloro-2-methoxyphenyl)-4-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]sulfonyl]piperazine-1-carboxamide
CID 92870990
7-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 53064832
4-(2,5-dimethylphenyl)sulfonyl-N-phenylpiperazine-1-carboxamide
CID 6466224
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
(2R)-2,6-dimethyl-7-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 95067273
N-(3-chloro-4-methylphenyl)-1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764715

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide?
The IUPAC name of 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide (CID 92870949) is 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide?
The canonical SMILES for 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide is C[C@H]1Oc2cc(S(=O)(=O)N3CCN(C(=O)Nc4ccccc4)CC3)c(Cl)cc2NC1=O.
What is the InChIKey of 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide?
The InChIKey is BRSROSXUHKHFKV-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-13-19(26)23-16-11-15(21)18(12-17(16)30-13)31(28,29)25-9-7-24(8-10-25)20(27)22-14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,22,27)(H,23,26)/t13-/m1/s1.
What are the key properties of 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide?
4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-6-chloro-2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 92870949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).