3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine

C20H22N2O2S — CID 11772625

IUPAC3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine
SMILESCN(C)C1CCc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2C1
InChIInChI=1S/C20H22N2O2S/c1-21(2)16-10-8-15-9-11-20-18(19(15)14-16)12-13-22(20)25(23,24)17-6-4-3-5-7-17/h3-7,9,11-13,16H,8,10,14H2,1-2H3
InChIKeyCWBIPQBBUVOYGP-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.30
Rot. Bonds3

About 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine

3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine (PubChem CID 11772625) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine
PubChem CID11772625
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine
SMILESCN(C)C1CCc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2C1
InChIInChI=1S/C20H22N2O2S/c1-21(2)16-10-8-15-9-11-20-18(19(15)14-16)12-13-22(20)25(23,24)17-6-4-3-5-7-17/h3-7,9,11-13,16H,8,10,14H2,1-2H3
InChIKeyCWBIPQBBUVOYGP-UHFFFAOYSA-N
XLogP3.30
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine?
The IUPAC name of 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine (CID 11772625) is 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine.
What is the SMILES notation for 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine?
The canonical SMILES for 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine is CN(C)C1CCc2ccc3c(ccn3S(=O)(=O)c3ccccc3)c2C1.
What is the InChIKey of 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine?
The InChIKey is CWBIPQBBUVOYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-21(2)16-10-8-15-9-11-20-18(19(15)14-16)12-13-22(20)25(23,24)17-6-4-3-5-7-17/h3-7,9,11-13,16H,8,10,14H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine?
3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine has a molecular weight of 354.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N,N-dimethyl-6,7,8,9-tetrahydrobenzo[e]indol-8-amine is sourced from PubChem (CID 11772625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).