N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C23H28FN3O3S2 — CID 20936094

IUPACN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)cc2NC1=O
InChIInChI=1S/C23H28FN3O3S2/c1-16-15-31-22-6-5-20(12-21(22)26-23(16)28)32(29,30)25-13-17-7-9-27(10-8-17)14-18-3-2-4-19(24)11-18/h2-6,11-12,16-17,25H,7-10,13-15H2,1H3,(H,26,28)
InChIKeyNKRQYNHXDJTKQJ-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.70
Rot. Bonds6

About N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20936094) has the molecular formula C23H28FN3O3S2 and a molecular weight of 477.63 g/mol. Its IUPAC name is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20936094
Molecular FormulaC23H28FN3O3S2
Molecular Weight477.63 g/mol
Exact Mass477.16
IUPAC NameN-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC1CSc2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)cc2NC1=O
InChIInChI=1S/C23H28FN3O3S2/c1-16-15-31-22-6-5-20(12-21(22)26-23(16)28)32(29,30)25-13-17-7-9-27(10-8-17)14-18-3-2-4-19(24)11-18/h2-6,11-12,16-17,25H,7-10,13-15H2,1H3,(H,26,28)
InChIKeyNKRQYNHXDJTKQJ-UHFFFAOYSA-N
XLogP3.70
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936067
N-[(1-benzylpiperidin-4-yl)methyl]-3-fluorobenzenesulfonamide
CID 16887794
(3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92765041
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090411
3-fluoro-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 16887867
N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935436
N-[(1-benzylpiperidin-4-yl)methyl]-3,4-dimethylbenzenesulfonamide
CID 16887788
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-3-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935406
4-oxo-N-[[1-(2-thiophen-2-ylethyl)piperidin-4-yl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935881
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2-methylpropan-2-amine
CID 62593105

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20936094) is N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC1CSc2ccc(S(=O)(=O)NCC3CCN(Cc4cccc(F)c4)CC3)cc2NC1=O.
What is the InChIKey of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is NKRQYNHXDJTKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3S2/c1-16-15-31-22-6-5-20(12-21(22)26-23(16)28)32(29,30)25-13-17-7-9-27(10-8-17)14-18-3-2-4-19(24)11-18/h2-6,11-12,16-17,25H,7-10,13-15H2,1H3,(H,26,28).
What are the key properties of N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 477.63 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20936094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).