N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide

C21H27N3O4S2 — CID 42510091

IUPACN-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
SMILESO=C(CN1CCOc2ccccc2C1)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O4S2/c25-20(16-23-10-11-28-19-7-2-1-6-18(19)15-23)24-9-3-5-17(14-24)13-22-30(26,27)21-8-4-12-29-21/h1-2,4,6-8,12,17,22H,3,5,9-11,13-16H2/t17-/m1/s1
InChIKeyAGZDMUSAIIYJMK-QGZVFWFLSA-N
MW449.60 g/mol
LogP2.16
Rot. Bonds6

About N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide

N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide (PubChem CID 42510091) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
PubChem CID42510091
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
SMILESO=C(CN1CCOc2ccccc2C1)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H27N3O4S2/c25-20(16-23-10-11-28-19-7-2-1-6-18(19)15-23)24-9-3-5-17(14-24)13-22-30(26,27)21-8-4-12-29-21/h1-2,4,6-8,12,17,22H,3,5,9-11,13-16H2/t17-/m1/s1
InChIKeyAGZDMUSAIIYJMK-QGZVFWFLSA-N
XLogP2.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-1-(3-phenylpropanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42475731
N-[[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 45252310
N-[[(3R)-1-(4-methylpiperazine-1-carbonyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 97274825
N-[[1-(2-quinazolin-4-yloxyacetyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 45207609
N-[(1-methylpiperidin-3-yl)methyl]thiophene-2-sulfonamide
CID 142818973
N-[[(3R)-1-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 25489580
N-[[(3R)-1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 42557854
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]thiophene-2-sulfonamide;hydrochloride
CID 119491037
4-methoxy-N-[[(3R)-1-(2-pyrrolidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 26333357
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-piperidin-4-ylpiperidin-1-yl)ethanone
CID 146041115
3-[(N-thiophen-2-ylsulfonylanilino)methyl]piperidine-1-carboxylic acid
CID 22506620
4-methoxy-N-[[(3S)-1-(2-piperidin-1-ylacetyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42460993

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide?
The IUPAC name of N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide (CID 42510091) is N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide is O=C(CN1CCOc2ccccc2C1)N1CCC[C@H](CNS(=O)(=O)c2cccs2)C1.
What is the InChIKey of N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide?
The InChIKey is AGZDMUSAIIYJMK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c25-20(16-23-10-11-28-19-7-2-1-6-18(19)15-23)24-9-3-5-17(14-24)13-22-30(26,27)21-8-4-12-29-21/h1-2,4,6-8,12,17,22H,3,5,9-11,13-16H2/t17-/m1/s1.
What are the key properties of N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide?
N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide has a molecular weight of 449.60 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]piperidin-3-yl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 42510091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).