N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

C33H29N5O3S — CID 154880762

IUPACN-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCN(C)CC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C33H29N5O3S/c1-37(2)22-28(23-14-6-3-7-15-23)38-31-29(34-26-20-12-13-21-27(26)35-31)30(42(40,41)25-18-10-5-11-19-25)32(38)36-33(39)24-16-8-4-9-17-24/h3-21,28H,22H2,1-2H3,(H,36,39)
InChIKeyUGBGBTZMNRDVTR-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.82
Rot. Bonds8

About N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide

N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (PubChem CID 154880762) has the molecular formula C33H29N5O3S and a molecular weight of 575.69 g/mol. Its IUPAC name is N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
PubChem CID154880762
Molecular FormulaC33H29N5O3S
Molecular Weight575.69 g/mol
Exact Mass575.20
IUPAC NameN-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide
SMILESCN(C)CC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C33H29N5O3S/c1-37(2)22-28(23-14-6-3-7-15-23)38-31-29(34-26-20-12-13-21-27(26)35-31)30(42(40,41)25-18-10-5-11-19-25)32(38)36-33(39)24-16-8-4-9-17-24/h3-21,28H,22H2,1-2H3,(H,36,39)
InChIKeyUGBGBTZMNRDVTR-UHFFFAOYSA-N
XLogP5.82
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.82
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-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The IUPAC name of N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide (CID 154880762) is N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide.
What is the SMILES notation for N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The canonical SMILES for N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is CN(C)CC(c1ccccc1)n1c(NC(=O)c2ccccc2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
The InChIKey is UGBGBTZMNRDVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N5O3S/c1-37(2)22-28(23-14-6-3-7-15-23)38-31-29(34-26-20-12-13-21-27(26)35-31)30(42(40,41)25-18-10-5-11-19-25)32(38)36-33(39)24-16-8-4-9-17-24/h3-21,28H,22H2,1-2H3,(H,36,39).
What are the key properties of N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide?
N-[3-(benzenesulfonyl)-1-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide has a molecular weight of 575.69 g/mol, XLogP of 5.82, 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-[2-(dimethylamino)-1-phenylethyl]pyrrolo[3,2-b]quinoxalin-2-yl]benzamide is sourced from PubChem (CID 154880762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).