N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide

C29H28N4O4S — CID 46835097

IUPACN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
SMILESCCCCn1c(NC(=O)c2ccc(OC)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C29H28N4O4S/c1-4-5-18-33-27-25(30-23-8-6-7-9-24(23)31-27)26(38(35,36)22-16-10-19(2)11-17-22)28(33)32-29(34)20-12-14-21(37-3)15-13-20/h6-17H,4-5,18H2,1-3H3,(H,32,34)
InChIKeyKMLAROASFDNVMG-UHFFFAOYSA-N
MW528.63 g/mol
LogP5.79
Rot. Bonds8

About N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide

N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide (PubChem CID 46835097) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
PubChem CID46835097
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC NameN-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide
SMILESCCCCn1c(NC(=O)c2ccc(OC)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21
InChIInChI=1S/C29H28N4O4S/c1-4-5-18-33-27-25(30-23-8-6-7-9-24(23)31-27)26(38(35,36)22-16-10-19(2)11-17-22)28(33)32-29(34)20-12-14-21(37-3)15-13-20/h6-17H,4-5,18H2,1-3H3,(H,32,34)
InChIKeyKMLAROASFDNVMG-UHFFFAOYSA-N
XLogP5.79
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3787408
N-[3-(4-methylphenyl)sulfonyl-1-pentylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 3610024
N-[1-[(2R)-2-ethylhexyl]-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 99672178
N-[3-(benzenesulfonyl)-1-butylpyrrolo[3,2-b]quinoxalin-2-yl]benzenesulfonamide
CID 3851906
N-[3-(4-methylphenyl)sulfonyl-1-prop-2-enylpyrrolo[3,2-b]quinoxalin-2-yl]acetamide
CID 23847246
N-[3-(4-methoxyphenyl)sulfonyl-4,5-dimethyl-1-propylpyrrol-2-yl]pyridine-4-carboxamide
CID 42535088
N-[3-(4-methylphenyl)sulfonyl-1-octan-3-ylpyrrolo[3,2-b]quinoxalin-2-yl]-3,5-dinitrobenzamide
CID 3627976
ethyl 2-[(4-chlorobenzoyl)amino]-1-pentylpyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 4829790
(E)-N-[1-benzyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-3-phenylprop-2-enamide
CID 2067277
N-[3-(benzenesulfonyl)-1-(2-methoxyethyl)-4,5-dimethylpyrrol-2-yl]-4-methylbenzamide
CID 42581154
2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl 4-fluorobenzoate
CID 2015903
N-[2-[2-amino-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-1-yl]ethyl]-3-bromobenzamide
CID 1399376

Frequently Asked Questions

What is the IUPAC name of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide (CID 46835097) is N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide is CCCCn1c(NC(=O)c2ccc(OC)cc2)c(S(=O)(=O)c2ccc(C)cc2)c2nc3ccccc3nc21.
What is the InChIKey of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide?
The InChIKey is KMLAROASFDNVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-4-5-18-33-27-25(30-23-8-6-7-9-24(23)31-27)26(38(35,36)22-16-10-19(2)11-17-22)28(33)32-29(34)20-12-14-21(37-3)15-13-20/h6-17H,4-5,18H2,1-3H3,(H,32,34).
What are the key properties of N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide?
N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide has a molecular weight of 528.63 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-butyl-3-(4-methylphenyl)sulfonylpyrrolo[3,2-b]quinoxalin-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 46835097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).