N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide

C23H31N3O4S2 — CID 92692642

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESC[C@@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCCC4=CCCCC4)CC3)cc2NC1=O
InChIInChI=1S/C23H31N3O4S2/c1-16-22(27)25-20-15-19(7-8-21(20)31-16)32(29,30)26-13-10-18(11-14-26)23(28)24-12-9-17-5-3-2-4-6-17/h5,7-8,15-16,18H,2-4,6,9-14H2,1H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyWOOYSWBZSFZFJO-INIZCTEOSA-N
MW477.65 g/mol
LogP3.53
Rot. Bonds6

About N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide (PubChem CID 92692642) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
PubChem CID92692642
Molecular FormulaC23H31N3O4S2
Molecular Weight477.65 g/mol
Exact Mass477.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide
SMILESC[C@@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCCC4=CCCCC4)CC3)cc2NC1=O
InChIInChI=1S/C23H31N3O4S2/c1-16-22(27)25-20-15-19(7-8-21(20)31-16)32(29,30)26-13-10-18(11-14-26)23(28)24-12-9-17-5-3-2-4-6-17/h5,7-8,15-16,18H,2-4,6,9-14H2,1H3,(H,24,28)(H,25,27)/t16-/m0/s1
InChIKeyWOOYSWBZSFZFJO-INIZCTEOSA-N
XLogP3.53
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.65
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide (CID 92692642) is N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide is C[C@@H]1Sc2ccc(S(=O)(=O)N3CCC(C(=O)NCCC4=CCCCC4)CC3)cc2NC1=O.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide?
The InChIKey is WOOYSWBZSFZFJO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-16-22(27)25-20-15-19(7-8-21(20)31-16)32(29,30)26-13-10-18(11-14-26)23(28)24-12-9-17-5-3-2-4-6-17/h5,7-8,15-16,18H,2-4,6,9-14H2,1H3,(H,24,28)(H,25,27)/t16-/m0/s1.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 92692642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).