N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C22H31N3O4S2 — CID 50835292

IUPACN-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NC3CCCCCC3)ccc2SCC1CC(=O)N1CCCC1
InChIInChI=1S/C22H31N3O4S2/c26-21(25-11-5-6-12-25)13-16-15-30-20-10-9-18(14-19(20)23-22(16)27)31(28,29)24-17-7-3-1-2-4-8-17/h9-10,14,16-17,24H,1-8,11-13,15H2,(H,23,27)
InChIKeyCWPXAJGCUSZNHD-UHFFFAOYSA-N
MW465.64 g/mol
LogP3.36
Rot. Bonds5

About N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 50835292) has the molecular formula C22H31N3O4S2 and a molecular weight of 465.64 g/mol. Its IUPAC name is N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID50835292
Molecular FormulaC22H31N3O4S2
Molecular Weight465.64 g/mol
Exact Mass465.18
IUPAC NameN-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1Nc2cc(S(=O)(=O)NC3CCCCCC3)ccc2SCC1CC(=O)N1CCCC1
InChIInChI=1S/C22H31N3O4S2/c26-21(25-11-5-6-12-25)13-16-15-30-20-10-9-18(14-19(20)23-22(16)27)31(28,29)24-17-7-3-1-2-4-8-17/h9-10,14,16-17,24H,1-8,11-13,15H2,(H,23,27)
InChIKeyCWPXAJGCUSZNHD-UHFFFAOYSA-N
XLogP3.36
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.64
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(3-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897748
(3S)-N-(2,5-dimethylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897766
(3R)-N-(3-chloro-4-fluorophenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92897793
N-(4-chloro-2-methylphenyl)-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 50835265
(2R)-2-(azepane-1-carbonyl)-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085247
N-cyclooctyl-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 22550000
(2R)-2-(azepane-1-carbonyl)-N-(4-methylcyclohexyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 95085289
N-cyclopentyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 53080995
N-cyclopentyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazole-6-sulfonamide
CID 20879564
N-cyclooctyl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 46389273
N-cyclopentyl-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46271707
N-cyclohexyl-2,3-dioxo-1H-indole-5-sulfonamide
CID 5115250

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 50835292) is N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1Nc2cc(S(=O)(=O)NC3CCCCCC3)ccc2SCC1CC(=O)N1CCCC1.
What is the InChIKey of N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is CWPXAJGCUSZNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4S2/c26-21(25-11-5-6-12-25)13-16-15-30-20-10-9-18(14-19(20)23-22(16)27)31(28,29)24-17-7-3-1-2-4-8-17/h9-10,14,16-17,24H,1-8,11-13,15H2,(H,23,27).
What are the key properties of N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 465.64 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 50835292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).