N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline

C19H24N4O3S2 — CID 142827698

IUPACN-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
SMILESCSNc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C19H24N4O3S2/c1-27-21-15-4-2-5-16(14-15)28(24,25)23-12-13-26-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3
InChIKeyLNEFEHKYHCIJTP-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.37
Rot. Bonds5

About N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline

N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline (PubChem CID 142827698) has the molecular formula C19H24N4O3S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline.

Molecular Properties

Compound NameN-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
PubChem CID142827698
Molecular FormulaC19H24N4O3S2
Molecular Weight420.56 g/mol
Exact Mass420.13
IUPAC NameN-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline
SMILESCSNc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C19H24N4O3S2/c1-27-21-15-4-2-5-16(14-15)28(24,25)23-12-13-26-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3
InChIKeyLNEFEHKYHCIJTP-UHFFFAOYSA-N
XLogP2.37
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline?
The IUPAC name of N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline (CID 142827698) is N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline.
What is the SMILES notation for N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline?
The canonical SMILES for N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline is CSNc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1.
What is the InChIKey of N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline?
The InChIKey is LNEFEHKYHCIJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S2/c1-27-21-15-4-2-5-16(14-15)28(24,25)23-12-13-26-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3.
What are the key properties of N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline?
N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline has a molecular weight of 420.56 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfanyl-3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]aniline is sourced from PubChem (CID 142827698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).