6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide

C20H29ClN4O5S — CID 92726823

IUPAC6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESCCC[C@@H](C)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C20H29ClN4O5S/c1-4-5-14(2)24-6-8-25(9-7-24)20(27)12-23(3)31(28,29)18-11-17-16(10-15(18)21)22-19(26)13-30-17/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,26)/t14-/m1/s1
InChIKeyTYJAAUTUOAPNHD-CQSZACIVSA-N
MW473.00 g/mol
LogP1.62
Rot. Bonds7

About 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide

6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide (PubChem CID 92726823) has the molecular formula C20H29ClN4O5S and a molecular weight of 473.00 g/mol. Its IUPAC name is 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
PubChem CID92726823
Molecular FormulaC20H29ClN4O5S
Molecular Weight473.00 g/mol
Exact Mass472.15
IUPAC Name6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide
SMILESCCC[C@@H](C)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1
InChIInChI=1S/C20H29ClN4O5S/c1-4-5-14(2)24-6-8-25(9-7-24)20(27)12-23(3)31(28,29)18-11-17-16(10-15(18)21)22-19(26)13-30-17/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,26)/t14-/m1/s1
InChIKeyTYJAAUTUOAPNHD-CQSZACIVSA-N
XLogP1.62
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide with MolForge

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Related Compounds

6-chloro-N-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 20969830
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-(1-phenylethyl)acetamide
CID 126459013
6-chloro-7-(4-propan-2-ylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 51329950
N-benzyl-2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-ethylacetamide
CID 20969837
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808406
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N,6-dimethyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 50808426
N,6-dimethyl-3-oxo-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazine-7-sulfonamide
CID 50808547
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93060674
6-chloro-7-(3-morpholin-4-yl-3-oxopropyl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22551500
6-chloro-7-[4-[3-(4-methoxyphenyl)propanoyl]piperazin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 53064746
N-[(4-bromophenyl)methyl]-6-chloro-N-methyl-3-oxo-4H-1,4-benzoxazine-7-sulfonamide
CID 46403132
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl-methylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylacetamide
CID 93060692

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide (CID 92726823) is 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide is CCC[C@@H](C)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1.
What is the InChIKey of 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
The InChIKey is TYJAAUTUOAPNHD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29ClN4O5S/c1-4-5-14(2)24-6-8-25(9-7-24)20(27)12-23(3)31(28,29)18-11-17-16(10-15(18)21)22-19(26)13-30-17/h10-11,14H,4-9,12-13H2,1-3H3,(H,22,26)/t14-/m1/s1.
What are the key properties of 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide has a molecular weight of 473.00 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-3-oxo-N-[2-oxo-2-[4-[(2R)-pentan-2-yl]piperazin-1-yl]ethyl]-4H-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 92726823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).