[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

C20H22ClN3O6S2 — CID 28634225

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H22ClN3O6S2/c1-31(26,27)24-14-19(30-18-8-7-15(21)13-17(18)24)20(25)22-9-11-23(12-10-22)32(28,29)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyCTYDQOHZMKUMFL-IBGZPJMESA-N
MW500.00 g/mol
LogP1.40
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (PubChem CID 28634225) has the molecular formula C20H22ClN3O6S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
PubChem CID28634225
Molecular FormulaC20H22ClN3O6S2
Molecular Weight500.00 g/mol
Exact Mass499.06
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
SMILESCS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccc(Cl)cc21
InChIInChI=1S/C20H22ClN3O6S2/c1-31(26,27)24-14-19(30-18-8-7-15(21)13-17(18)24)20(25)22-9-11-23(12-10-22)32(28,29)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1
InChIKeyCTYDQOHZMKUMFL-IBGZPJMESA-N
XLogP1.40
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842
[4-(benzenesulfonyl)piperazin-1-yl]-(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanone
CID 43926343
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 93491702
(4-benzhydrylpiperazin-1-yl)-(7-chloro-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924392
(2R)-N-benzyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93487263
(2R)-6-chloro-N-[(2-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28635302
[4-(2-fluorophenyl)piperazin-1-yl]-[(2R)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491722
[4-(2-fluorophenyl)piperazin-1-yl]-[(2S)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 93491723
(6-tert-butyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 43924497
6-chloro-4-methylsulfonyl-N-[(1R)-1-phenylethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 132763368

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone (CID 28634225) is [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is CS(=O)(=O)N1C[C@@H](C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)Oc2ccc(Cl)cc21.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
The InChIKey is CTYDQOHZMKUMFL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22ClN3O6S2/c1-31(26,27)24-14-19(30-18-8-7-15(21)13-17(18)24)20(25)22-9-11-23(12-10-22)32(28,29)16-5-3-2-4-6-16/h2-8,13,19H,9-12,14H2,1H3/t19-/m0/s1.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone has a molecular weight of 500.00 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone is sourced from PubChem (CID 28634225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).