2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

C20H30ClN3O5S2 — CID 56663345

IUPAC2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCS(=O)(=O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H30ClN3O5S2/c1-14(2)31(28,29)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-30(26,27)19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyZYTJLPCJUVGACS-UHFFFAOYSA-N
MW492.06 g/mol
LogP1.94
Rot. Bonds7

About 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide

2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56663345) has the molecular formula C20H30ClN3O5S2 and a molecular weight of 492.06 g/mol. Its IUPAC name is 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56663345
Molecular FormulaC20H30ClN3O5S2
Molecular Weight492.06 g/mol
Exact Mass491.13
IUPAC Name2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCS(=O)(=O)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H30ClN3O5S2/c1-14(2)31(28,29)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-30(26,27)19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25)
InChIKeyZYTJLPCJUVGACS-UHFFFAOYSA-N
XLogP1.94
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56666778
2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56666779
2-(7-chloro-3-oxo-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56683705
2-(6-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 70687454
N-[(2-Chloro-4-fluorophenyl)methyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16034253
N-[(2-Chlorophenyl)methyl]-2-[3-oxo-6-(piperidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 20903116
N-(2-chlorobenzyl)-3-[(3-keto-4H-1,4-benzothiazin-6-yl)sulfonyl]-2-methyl-propionamide
CID 20923253
N-[(4-Chlorophenyl)methyl]-3-[(2-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)sulfonyl]propanamide
CID 22551830
2-(2,2-dimethyl-1,1-dioxo-3,4-dihydro-1lambda6,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56659887
N-[[4-[2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
CID 56663347
N-(2-Chloro-benzyl)-N-cyclopropylcarbamoylmethyl-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 24793340
2-[7-(azepan-1-ylsulfonyl)-3-oxo-1,4-benzothiazin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 4461551

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56663345) is 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCS(=O)(=O)c3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is ZYTJLPCJUVGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O5S2/c1-14(2)31(28,29)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-30(26,27)19-11-16(21)5-8-18(19)24/h5,8,11,14-15,17,22H,3-4,6-7,9-10,12-13H2,1-2H3,(H,23,25).
What are the key properties of 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 492.06 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56663345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).