[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol

C21H27N3O4S — CID 11486887

IUPAC[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2)c2cc(CO)cc(N3CCNCC3)c2O1
InChIInChI=1S/C21H27N3O4S/c1-21(2)15-24(29(26,27)17-6-4-3-5-7-17)19-13-16(14-25)12-18(20(19)28-21)23-10-8-22-9-11-23/h3-7,12-13,22,25H,8-11,14-15H2,1-2H3
InChIKeyNQUZNVDQPYLVQH-UHFFFAOYSA-N
MW417.53 g/mol
LogP1.95
Rot. Bonds4

About [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol

[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol (PubChem CID 11486887) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol
PubChem CID11486887
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol
SMILESCC1(C)CN(S(=O)(=O)c2ccccc2)c2cc(CO)cc(N3CCNCC3)c2O1
InChIInChI=1S/C21H27N3O4S/c1-21(2)15-24(29(26,27)17-6-4-3-5-7-17)19-13-16(14-25)12-18(20(19)28-21)23-10-8-22-9-11-23/h3-7,12-13,22,25H,8-11,14-15H2,1-2H3
InChIKeyNQUZNVDQPYLVQH-UHFFFAOYSA-N
XLogP1.95
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol?
The IUPAC name of [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol (CID 11486887) is [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol.
What is the SMILES notation for [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol?
The canonical SMILES for [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol is CC1(C)CN(S(=O)(=O)c2ccccc2)c2cc(CO)cc(N3CCNCC3)c2O1.
What is the InChIKey of [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol?
The InChIKey is NQUZNVDQPYLVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-21(2)15-24(29(26,27)17-6-4-3-5-7-17)19-13-16(14-25)12-18(20(19)28-21)23-10-8-22-9-11-23/h3-7,12-13,22,25H,8-11,14-15H2,1-2H3.
What are the key properties of [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol?
[4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol has a molecular weight of 417.53 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-2,2-dimethyl-8-piperazin-1-yl-3H-1,4-benzoxazin-6-yl]methanol is sourced from PubChem (CID 11486887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).