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

C19H24N4O5S2 — CID 22557224

IUPACN-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C19H24N4O5S2/c1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3
InChIKeyUJVFWQYSKCYLID-UHFFFAOYSA-N
MW452.56 g/mol
LogP1.06
Rot. Bonds5

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

N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide (PubChem CID 22557224) has the molecular formula C19H24N4O5S2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
PubChem CID22557224
Molecular FormulaC19H24N4O5S2
Molecular Weight452.56 g/mol
Exact Mass452.12
IUPAC NameN-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1
InChIInChI=1S/C19H24N4O5S2/c1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(6-3-7-18(19)23)22-10-8-20-9-11-22/h2-7,14,20-21H,8-13H2,1H3
InChIKeyUJVFWQYSKCYLID-UHFFFAOYSA-N
XLogP1.06
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide (CID 22557224) is N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCOc3c(N4CCNCC4)cccc32)c1.
What is the InChIKey of N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
The InChIKey is UJVFWQYSKCYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5S2/c1-29(24,25)21-15-4-2-5-16(14-15)30(26,27)23-12-13-28-19-17(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-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide?
N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide has a molecular weight of 452.56 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 22557224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).