N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide

C20H25ClN2O2S — CID 122188428

IUPACN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C20H25ClN2O2S/c1-15(2)26(24,25)22-12-5-13-23-19-7-4-3-6-16(19)8-9-17-10-11-18(21)14-20(17)23/h3-4,6-7,10-11,14-15,22H,5,8-9,12-13H2,1-2H3
InChIKeyODGMYJHTDFVPMT-UHFFFAOYSA-N
MW392.95 g/mol
LogP4.29
Rot. Bonds6

About N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide

N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide (PubChem CID 122188428) has the molecular formula C20H25ClN2O2S and a molecular weight of 392.95 g/mol. Its IUPAC name is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide
PubChem CID122188428
Molecular FormulaC20H25ClN2O2S
Molecular Weight392.95 g/mol
Exact Mass392.13
IUPAC NameN-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C20H25ClN2O2S/c1-15(2)26(24,25)22-12-5-13-23-19-7-4-3-6-16(19)8-9-17-10-11-18(21)14-20(17)23/h3-4,6-7,10-11,14-15,22H,5,8-9,12-13H2,1-2H3
InChIKeyODGMYJHTDFVPMT-UHFFFAOYSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide?
The IUPAC name of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide (CID 122188428) is N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide?
The InChIKey is ODGMYJHTDFVPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2S/c1-15(2)26(24,25)22-12-5-13-23-19-7-4-3-6-16(19)8-9-17-10-11-18(21)14-20(17)23/h3-4,6-7,10-11,14-15,22H,5,8-9,12-13H2,1-2H3.
What are the key properties of N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide?
N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide has a molecular weight of 392.95 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]propane-2-sulfonamide is sourced from PubChem (CID 122188428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).