4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid

C22H24FN3O7S2 — CID 69166613

IUPAC4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(=O)(=O)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C22H24FN3O7S2/c1-12(2)16-10-17-20(34(30,31)18-9-13(23)3-4-15(18)21(27)24-17)11-19(16)35(32,33)25-14-5-7-26(8-6-14)22(28)29/h3-4,9-12,14,25H,5-8H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySBAIKFDDRPZGPQ-UHFFFAOYSA-N
MW525.58 g/mol
LogP2.77
Rot. Bonds4

About 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid

4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid (PubChem CID 69166613) has the molecular formula C22H24FN3O7S2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid
PubChem CID69166613
Molecular FormulaC22H24FN3O7S2
Molecular Weight525.58 g/mol
Exact Mass525.10
IUPAC Name4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(=O)(=O)c1cc(F)ccc1C(=O)N2
InChIInChI=1S/C22H24FN3O7S2/c1-12(2)16-10-17-20(34(30,31)18-9-13(23)3-4-15(18)21(27)24-17)11-19(16)35(32,33)25-14-5-7-26(8-6-14)22(28)29/h3-4,9-12,14,25H,5-8H2,1-2H3,(H,24,27)(H,28,29)
InChIKeySBAIKFDDRPZGPQ-UHFFFAOYSA-N
XLogP2.77
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[(2-propan-2-ylphenyl)sulfonylamino]piperidine-1-carboxylic acid
CID 69166315
2,5-difluoro-N-[1-(3-methylbutanoyl)piperidin-4-yl]benzenesulfonamide
CID 52767566
N-(1-acetylpiperidin-4-yl)-2,4-difluorobenzenesulfonamide
CID 18141486
N-cyclopentyl-5-(4-fluorophenyl)sulfonyl-2,4-di(propan-2-yl)benzenesulfonamide
CID 57430483
N-[1-(2-aminoethyl)piperidin-4-yl]-2,5-difluorobenzenesulfonamide
CID 63632016
6-fluoro-9,9-dimethyl-N-(oxan-4-ylmethyl)-10,10-dioxo-2-propan-2-ylthioxanthene-3-sulfonamide
CID 24960778
6-fluoro-9,9-dimethyl-10,10-dioxo-N-piperidin-4-yl-2-(2,2,2-trifluoroethoxy)thioxanthene-3-sulfonamide
CID 69195193
4-[(10',10'-dihydroxy-2'-methylspiro[cyclopentane-1,9'-thioxanthene]-3'-yl)sulfonylamino]piperidine-1-carboxylic acid
CID 69167173
3-(cyclopropylsulfamoyl)-5-fluoro-4-methylbenzoic acid
CID 43510377
3-chloro-9-fluoro-11,11-dioxo-N-piperidin-4-yl-5,6-dihydrobenzo[b][1]benzothiepine-2-sulfonamide
CID 69164919
N-[4-(1-amino-2-oxo-2-pyrrolidin-1-ylethyl)cyclohexyl]-2,4-difluorobenzenesulfonamide
CID 67182855
methyl 4-fluoro-2-[(1-methylpyrrolidin-3-yl)sulfamoyl]benzoate
CID 103833514

Frequently Asked Questions

What is the IUPAC name of 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid (CID 69166613) is 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid is CC(C)c1cc2c(cc1S(=O)(=O)NC1CCN(C(=O)O)CC1)S(=O)(=O)c1cc(F)ccc1C(=O)N2.
What is the InChIKey of 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid?
The InChIKey is SBAIKFDDRPZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O7S2/c1-12(2)16-10-17-20(34(30,31)18-9-13(23)3-4-15(18)21(27)24-17)11-19(16)35(32,33)25-14-5-7-26(8-6-14)22(28)29/h3-4,9-12,14,25H,5-8H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid?
4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid has a molecular weight of 525.58 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-fluoro-6,11,11-trioxo-3-propan-2-yl-5H-benzo[b][1,4]benzothiazepin-2-yl)sulfonylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69166613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).