N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

C26H24N4O4S2 — CID 3851906

IUPACN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C26H24N4O4S2/c1-2-3-18-30-25-23(27-21-16-10-11-17-22(21)28-25)24(35(31,32)19-12-6-4-7-13-19)26(30)29-36(33,34)20-14-8-5-9-15-20/h4-17,29H,2-3,18H2,1H3
InChIKeyUYOBAEAXZYLXHL-UHFFFAOYSA-N
MW520.64 g/mol
LogP5.02
Rot. Bonds8

About N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide

N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (PubChem CID 3851906) has the molecular formula C26H24N4O4S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
PubChem CID3851906
Molecular FormulaC26H24N4O4S2
Molecular Weight520.64 g/mol
Exact Mass520.12
IUPAC NameN-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
SMILESCCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C26H24N4O4S2/c1-2-3-18-30-25-23(27-21-16-10-11-17-22(21)28-25)24(35(31,32)19-12-6-4-7-13-19)26(30)29-36(33,34)20-14-8-5-9-15-20/h4-17,29H,2-3,18H2,1H3
InChIKeyUYOBAEAXZYLXHL-UHFFFAOYSA-N
XLogP5.02
TPSA111.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.64
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide (CID 3851906) is N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is CCCCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
The InChIKey is UYOBAEAXZYLXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S2/c1-2-3-18-30-25-23(27-21-16-10-11-17-22(21)28-25)24(35(31,32)19-12-6-4-7-13-19)26(30)29-36(33,34)20-14-8-5-9-15-20/h4-17,29H,2-3,18H2,1H3.
What are the key properties of N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide?
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide has a molecular weight of 520.64 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide is sourced from PubChem (CID 3851906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).