2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

C27H27N5O6S — CID 67433263

IUPAC2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H27N5O6S/c1-31-15-12-18(13-16-31)29-23-10-9-19(17-24(23)32(34)35)39(36,37)30-27(33)21-5-2-3-7-26(21)38-25-8-4-6-22-20(25)11-14-28-22/h2-11,14,17-18,28-29H,12-13,15-16H2,1H3,(H,30,33)
InChIKeyMFFHGBWHPUOGBG-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.49
Rot. Bonds8

About 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide

2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 67433263) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID67433263
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC Name2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H27N5O6S/c1-31-15-12-18(13-16-31)29-23-10-9-19(17-24(23)32(34)35)39(36,37)30-27(33)21-5-2-3-7-26(21)38-25-8-4-6-22-20(25)11-14-28-22/h2-11,14,17-18,28-29H,12-13,15-16H2,1H3,(H,30,33)
InChIKeyMFFHGBWHPUOGBG-UHFFFAOYSA-N
XLogP4.49
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 68635350
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67225801
2-[(6,7-difluoro-1H-indol-5-yl)oxy]-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 154118980
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[1-(3-hydroxypropyl)piperidin-4-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 53262005
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[3-methyl-4-[(1-methylpiperidin-4-yl)amino]phenyl]sulfonylbenzamide
CID 131975889
2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67225635
4-[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrosophenyl]sulfonylbenzamide
CID 131975836
2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide
CID 140812005
4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67227043
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(4-hydroxy-1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 53261813
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 67227736
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[(1,1-dioxothian-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-indol-4-yloxy)benzamide
CID 87315748

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 67433263) is 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CN1CCC(Nc2ccc(S(=O)(=O)NC(=O)c3ccccc3Oc3cccc4[nH]ccc34)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is MFFHGBWHPUOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-31-15-12-18(13-16-31)29-23-10-9-19(17-24(23)32(34)35)39(36,37)30-27(33)21-5-2-3-7-26(21)38-25-8-4-6-22-20(25)11-14-28-22/h2-11,14,17-18,28-29H,12-13,15-16H2,1H3,(H,30,33).
What are the key properties of 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 549.61 g/mol, XLogP of 4.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 67433263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).