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

C20H30ClN3O3S2 — CID 56666778

IUPAC2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCSc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H30ClN3O3S2/c1-14(2)29(26,27)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-28-19-11-16(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)
InChIKeyDNSYECMOBLFTEO-UHFFFAOYSA-N
MW460.07 g/mol
LogP3.25
Rot. Bonds7

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

2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (PubChem CID 56666778) has the molecular formula C20H30ClN3O3S2 and a molecular weight of 460.07 g/mol. Its IUPAC name is 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
PubChem CID56666778
Molecular FormulaC20H30ClN3O3S2
Molecular Weight460.07 g/mol
Exact Mass459.14
IUPAC Name2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
SMILESCC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCSc3cc(Cl)ccc32)CC1
InChIInChI=1S/C20H30ClN3O3S2/c1-14(2)29(26,27)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-28-19-11-16(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)
InChIKeyDNSYECMOBLFTEO-UHFFFAOYSA-N
XLogP3.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.07
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-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
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22549929
2-(7-chloro-1,1-dioxo-2,3-dihydro-1lambda6,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56663345
N-[[4-[2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)ethylamino]cyclohexyl]methyl]propane-2-sulfonamide
CID 56663347
2-(2,2-dimethyl-3,4-dihydro-1,5-benzothiazepin-5-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide
CID 56683703
N-(2-Chloro-benzyl)-N-cyclopropylcarbamoylmethyl-2-(3-oxo-2,3-dihydro-benzo[1,4]thiazin-4-yl)-acetamide
CID 24793340
4-acetyl-N-(2-chlorobenzyl)-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22550646
4-acetyl-N-(4-chlorobenzyl)-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-sulfonamide
CID 22550728

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide (CID 56666778) is 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is CC(C)S(=O)(=O)NCC1CCC(NC(=O)CN2CCSc3cc(Cl)ccc32)CC1.
What is the InChIKey of 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
The InChIKey is DNSYECMOBLFTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O3S2/c1-14(2)29(26,27)22-12-15-3-6-17(7-4-15)23-20(25)13-24-9-10-28-19-11-16(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-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide?
2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide has a molecular weight of 460.07 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-[4-[(propan-2-ylsulfonylamino)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 56666778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).