(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C22H22N4O4S2 — CID 95085087

IUPAC(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3NC2=O)CC1
InChIInChI=1S/C22H22N4O4S2/c1-14-8-10-26(11-9-14)22(28)20-21(27)24-18-12-17(6-7-19(18)31-20)32(29,30)25-16-4-2-15(13-23)3-5-16/h2-7,12,14,20,25H,8-11H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyMWDBUTXNFGZMSP-FQEVSTJZSA-N
MW470.58 g/mol
LogP3.03
Rot. Bonds4

About (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 95085087) has the molecular formula C22H22N4O4S2 and a molecular weight of 470.58 g/mol. Its IUPAC name is (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound Name(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID95085087
Molecular FormulaC22H22N4O4S2
Molecular Weight470.58 g/mol
Exact Mass470.11
IUPAC Name(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3NC2=O)CC1
InChIInChI=1S/C22H22N4O4S2/c1-14-8-10-26(11-9-14)22(28)20-21(27)24-18-12-17(6-7-19(18)31-20)32(29,30)25-16-4-2-15(13-23)3-5-16/h2-7,12,14,20,25H,8-11H2,1H3,(H,24,27)/t20-/m0/s1
InChIKeyMWDBUTXNFGZMSP-FQEVSTJZSA-N
XLogP3.03
TPSA119.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105948
N-(3-chloro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 53105943
(2R)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085099
(2S)-N-(3-fluorophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085057
(2S)-N-(2,6-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085052
(2R)-N-(2,4-dimethylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085075
(2S)-3-oxo-N-phenyl-2-(pyrrolidine-1-carbonyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 95085016
(2S)-N-(4-fluoro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085110
(2R)-N-(4-chloro-2-methylphenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085041
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
(2S)-2-(azepane-1-carbonyl)-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085332
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 95085087) is (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is CC1CCN(C(=O)[C@H]2Sc3ccc(S(=O)(=O)Nc4ccc(C#N)cc4)cc3NC2=O)CC1.
What is the InChIKey of (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is MWDBUTXNFGZMSP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22N4O4S2/c1-14-8-10-26(11-9-14)22(28)20-21(27)24-18-12-17(6-7-19(18)31-20)32(29,30)25-16-4-2-15(13-23)3-5-16/h2-7,12,14,20,25H,8-11H2,1H3,(H,24,27)/t20-/m0/s1.
What are the key properties of (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
(2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 470.58 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyanophenyl)-2-(4-methylpiperidine-1-carbonyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 95085087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).