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

C27H27N5O6S — CID 87394180

IUPACN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(Nc2ccc(S(=O)(=O)N(Oc3ccc4[nH]ccc4c3)C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H27N5O6S/c1-30-15-12-21(13-16-30)29-25-10-8-23(18-26(25)31(34)35)39(36,37)32(27(33)19-5-3-2-4-6-19)38-22-7-9-24-20(17-22)11-14-28-24/h2-11,14,17-18,21,28-29H,12-13,15-16H2,1H3
InChIKeySZKGIUQOIXTBFK-UHFFFAOYSA-N
MW549.61 g/mol
LogP4.41
Rot. Bonds8

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

N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 87394180) has the molecular formula C27H27N5O6S and a molecular weight of 549.61 g/mol. Its IUPAC name is N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID87394180
Molecular FormulaC27H27N5O6S
Molecular Weight549.61 g/mol
Exact Mass549.17
IUPAC NameN-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCN1CCC(Nc2ccc(S(=O)(=O)N(Oc3ccc4[nH]ccc4c3)C(=O)c3ccccc3)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C27H27N5O6S/c1-30-15-12-21(13-16-30)29-25-10-8-23(18-26(25)31(34)35)39(36,37)32(27(33)19-5-3-2-4-6-19)38-22-7-9-24-20(17-22)11-14-28-24/h2-11,14,17-18,21,28-29H,12-13,15-16H2,1H3
InChIKeySZKGIUQOIXTBFK-UHFFFAOYSA-N
XLogP4.41
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.61
LogP ≤ 54.41
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide (CID 87394180) is N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide is CN1CCC(Nc2ccc(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)amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is SZKGIUQOIXTBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O6S/c1-30-15-12-21(13-16-30)29-25-10-8-23(18-26(25)31(34)35)39(36,37)32(27(33)19-5-3-2-4-6-19)38-22-7-9-24-20(17-22)11-14-28-24/h2-11,14,17-18,21,28-29H,12-13,15-16H2,1H3.
What are the key properties of N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide?
N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 549.61 g/mol, XLogP of 4.41, 8 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)amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 87394180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).