N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide

C23H23N5O2S2 — CID 45102707

IUPACN-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCN(Cc1ccn[nH]1)CC2)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
InChIKeyOSRBIQHRPHNLEN-UHFFFAOYSA-N
MW465.60 g/mol
LogP3.93
Rot. Bonds6

About N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide

N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide (PubChem CID 45102707) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
PubChem CID45102707
Molecular FormulaC23H23N5O2S2
Molecular Weight465.60 g/mol
Exact Mass465.13
IUPAC NameN-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)CCN(Cc1ccn[nH]1)CC2)c1ccc(-c2ccccn2)s1
InChIInChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26)
InChIKeyOSRBIQHRPHNLEN-UHFFFAOYSA-N
XLogP3.93
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The IUPAC name of N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide (CID 45102707) is N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide.
What is the SMILES notation for N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The canonical SMILES for N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide is O=S(=O)(Nc1ccc2c(c1)CCN(Cc1ccn[nH]1)CC2)c1ccc(-c2ccccn2)s1.
What is the InChIKey of N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
The InChIKey is OSRBIQHRPHNLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c29-32(30,23-7-6-22(31-23)21-3-1-2-11-24-21)27-19-5-4-17-9-13-28(14-10-18(17)15-19)16-20-8-12-25-26-20/h1-8,11-12,15,27H,9-10,13-14,16H2,(H,25,26).
What are the key properties of N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide?
N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide has a molecular weight of 465.60 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrazol-5-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-5-pyridin-2-ylthiophene-2-sulfonamide is sourced from PubChem (CID 45102707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).