2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine

C21H27N3O3S — CID 170632641

IUPAC2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)Oc2ccc(C(C)(C)C)cc2N3)CC1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)15-5-8-19-18(13-15)22-17-7-6-16(14-20(17)27-19)28(25,26)24-11-9-23(4)10-12-24/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyVYJZRBZUUWNBRM-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.77
Rot. Bonds2

About 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine

2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine (PubChem CID 170632641) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine.

Molecular Properties

Compound Name2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine
PubChem CID170632641
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine
SMILESCN1CCN(S(=O)(=O)c2ccc3c(c2)Oc2ccc(C(C)(C)C)cc2N3)CC1
InChIInChI=1S/C21H27N3O3S/c1-21(2,3)15-5-8-19-18(13-15)22-17-7-6-16(14-20(17)27-19)28(25,26)24-11-9-23(4)10-12-24/h5-8,13-14,22H,9-12H2,1-4H3
InChIKeyVYJZRBZUUWNBRM-UHFFFAOYSA-N
XLogP3.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-2-methyl-7-(4-methylsulfonylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
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CID 32737600
1-methyl-4-naphthalen-2-ylsulfonylpiperazine
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1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine?
The IUPAC name of 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine (CID 170632641) is 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine.
What is the SMILES notation for 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine?
The canonical SMILES for 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine is CN1CCN(S(=O)(=O)c2ccc3c(c2)Oc2ccc(C(C)(C)C)cc2N3)CC1.
What is the InChIKey of 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine?
The InChIKey is VYJZRBZUUWNBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-21(2,3)15-5-8-19-18(13-15)22-17-7-6-16(14-20(17)27-19)28(25,26)24-11-9-23(4)10-12-24/h5-8,13-14,22H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine?
2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine has a molecular weight of 401.53 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-(4-methylpiperazin-1-yl)sulfonyl-10H-phenoxazine is sourced from PubChem (CID 170632641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).