2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline

C14H20ClN3O4S — CID 133434046

IUPAC2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCCCN2CCS(=O)(=O)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O4S/c1-11-9-13(12(15)10-14(11)18(19)20)16-3-2-4-17-5-7-23(21,22)8-6-17/h9-10,16H,2-8H2,1H3
InChIKeyJEWAETSTPBPABF-UHFFFAOYSA-N
MW361.85 g/mol
LogP2.09
Rot. Bonds6

About 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline

2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline (PubChem CID 133434046) has the molecular formula C14H20ClN3O4S and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
PubChem CID133434046
Molecular FormulaC14H20ClN3O4S
Molecular Weight361.85 g/mol
Exact Mass361.09
IUPAC Name2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline
SMILESCc1cc(NCCCN2CCS(=O)(=O)CC2)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O4S/c1-11-9-13(12(15)10-14(11)18(19)20)16-3-2-4-17-5-7-23(21,22)8-6-17/h9-10,16H,2-8H2,1H3
InChIKeyJEWAETSTPBPABF-UHFFFAOYSA-N
XLogP2.09
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline?
The IUPAC name of 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline (CID 133434046) is 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline is Cc1cc(NCCCN2CCS(=O)(=O)CC2)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline?
The InChIKey is JEWAETSTPBPABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O4S/c1-11-9-13(12(15)10-14(11)18(19)20)16-3-2-4-17-5-7-23(21,22)8-6-17/h9-10,16H,2-8H2,1H3.
What are the key properties of 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline?
2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline has a molecular weight of 361.85 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]-5-methyl-4-nitroaniline is sourced from PubChem (CID 133434046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).