N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline

C20H27N3O2S — CID 70018254

IUPACN-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline
SMILESCC(CNc1ccccc1)S(=O)(=O)c1cccc(N2CCCNCC2)c1
InChIInChI=1S/C20H27N3O2S/c1-17(16-22-18-7-3-2-4-8-18)26(24,25)20-10-5-9-19(15-20)23-13-6-11-21-12-14-23/h2-5,7-10,15,17,21-22H,6,11-14,16H2,1H3
InChIKeyDKKJOJNREWBKKU-UHFFFAOYSA-N
MW373.52 g/mol
LogP2.76
Rot. Bonds6

About N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline

N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline (PubChem CID 70018254) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline.

Molecular Properties

Compound NameN-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline
PubChem CID70018254
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameN-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline
SMILESCC(CNc1ccccc1)S(=O)(=O)c1cccc(N2CCCNCC2)c1
InChIInChI=1S/C20H27N3O2S/c1-17(16-22-18-7-3-2-4-8-18)26(24,25)20-10-5-9-19(15-20)23-13-6-11-21-12-14-23/h2-5,7-10,15,17,21-22H,6,11-14,16H2,1H3
InChIKeyDKKJOJNREWBKKU-UHFFFAOYSA-N
XLogP2.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline?
The IUPAC name of N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline (CID 70018254) is N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline.
What is the SMILES notation for N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline?
The canonical SMILES for N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline is CC(CNc1ccccc1)S(=O)(=O)c1cccc(N2CCCNCC2)c1.
What is the InChIKey of N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline?
The InChIKey is DKKJOJNREWBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-17(16-22-18-7-3-2-4-8-18)26(24,25)20-10-5-9-19(15-20)23-13-6-11-21-12-14-23/h2-5,7-10,15,17,21-22H,6,11-14,16H2,1H3.
What are the key properties of N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline?
N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline has a molecular weight of 373.52 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1,4-diazepan-1-yl)phenyl]sulfonylpropyl]aniline is sourced from PubChem (CID 70018254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).