N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide

C12H19N3O4S2 — CID 176909120

IUPACN-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCS(=O)(=O)CC2)ccc1N)S(C)(=O)=O
InChIInChI=1S/C12H19N3O4S2/c1-14(20(2,16)17)12-9-10(3-4-11(12)13)15-5-7-21(18,19)8-6-15/h3-4,9H,5-8,13H2,1-2H3
InChIKeyNKDNEFDPWVZHMI-UHFFFAOYSA-N
MW333.44 g/mol
LogP-0.10
Rot. Bonds3

About N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide

N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide (PubChem CID 176909120) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide
PubChem CID176909120
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC NameN-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(N2CCS(=O)(=O)CC2)ccc1N)S(C)(=O)=O
InChIInChI=1S/C12H19N3O4S2/c1-14(20(2,16)17)12-9-10(3-4-11(12)13)15-5-7-21(18,19)8-6-15/h3-4,9H,5-8,13H2,1-2H3
InChIKeyNKDNEFDPWVZHMI-UHFFFAOYSA-N
XLogP-0.10
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methylaniline
CID 43164169
4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N,N-dimethylbenzenesulfonamide
CID 82899679
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-propoxyaniline
CID 63670322
(1S)-1-[2-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanamine
CID 114068960
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
CID 80731185
carbon dioxide;4-(4-methylphenyl)-1,4-thiazinane 1,1-dioxide
CID 160755106
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 43581395
4-(1,1-dioxo-1,4-thiazinan-4-yl)benzene-1,2-dicarbonitrile
CID 104530048
(1S)-1-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-2-pyridinyl]propan-1-amine
CID 103937012
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)-N-methylbenzenesulfonamide
CID 43581378
N-(2-amino-5-chlorophenyl)-N-methylpyrrolidine-1-sulfonamide
CID 107465924
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide (CID 176909120) is N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide is CN(c1cc(N2CCS(=O)(=O)CC2)ccc1N)S(C)(=O)=O.
What is the InChIKey of N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide?
The InChIKey is NKDNEFDPWVZHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-14(20(2,16)17)12-9-10(3-4-11(12)13)15-5-7-21(18,19)8-6-15/h3-4,9H,5-8,13H2,1-2H3.
What are the key properties of N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide?
N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 333.44 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 176909120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).