N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C28H29N5O6S — CID 118646094

IUPACN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(CNc2ccc(S(=O)(=O)N(Oc3ccc4[nH]ccc4c3)C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H29N5O6S/c1-31-15-12-20(13-16-31)19-30-26-10-8-24(18-27(26)32(35)36)40(37,38)33(28(34)21-5-3-2-4-6-21)39-23-7-9-25-22(17-23)11-14-29-25/h2-11,14,17-18,20,29-30H,12-13,15-16,19H2,1H3
InChIKeyBZLWCOUZJIGADL-UHFFFAOYSA-N
MW563.64 g/mol
LogP4.65
Rot. Bonds9

About N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide

N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 118646094) has the molecular formula C28H29N5O6S and a molecular weight of 563.64 g/mol. Its IUPAC name is N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID118646094
Molecular FormulaC28H29N5O6S
Molecular Weight563.64 g/mol
Exact Mass563.18
IUPAC NameN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(CNc2ccc(S(=O)(=O)N(Oc3ccc4[nH]ccc4c3)C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C28H29N5O6S/c1-31-15-12-20(13-16-31)19-30-26-10-8-24(18-27(26)32(35)36)40(37,38)33(28(34)21-5-3-2-4-6-21)39-23-7-9-25-22(17-23)11-14-29-25/h2-11,14,17-18,20,29-30H,12-13,15-16,19H2,1H3
InChIKeyBZLWCOUZJIGADL-UHFFFAOYSA-N
XLogP4.65
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.64
LogP ≤ 54.65
H-Bond Donors ≤ 52
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'}

Analyze N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 118646094) is N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CN1CCC(CNc2ccc(S(=O)(=O)N(Oc3ccc4[nH]ccc4c3)C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is BZLWCOUZJIGADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O6S/c1-31-15-12-20(13-16-31)19-30-26-10-8-24(18-27(26)32(35)36)40(37,38)33(28(34)21-5-3-2-4-6-21)39-23-7-9-25-22(17-23)11-14-29-25/h2-11,14,17-18,20,29-30H,12-13,15-16,19H2,1H3.
What are the key properties of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide?
N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 563.64 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 118646094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).