N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide

C26H27N5O7S2 — CID 91539228

IUPACN-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1
InChIInChI=1S/C26H27N5O7S2/c32-26(19-5-2-1-3-6-19)31(38-21-7-8-22-20(17-21)9-11-27-22)40(35,36)24-18-23(30(33)34)25(39-24)28-10-4-12-29-13-15-37-16-14-29/h1-3,5-9,11,17-18,27-28H,4,10,12-16H2
InChIKeyYHFDVRAITZZHGM-UHFFFAOYSA-N
MW585.66 g/mol
LogP4.10
Rot. Bonds11

About N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide

N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide (PubChem CID 91539228) has the molecular formula C26H27N5O7S2 and a molecular weight of 585.66 g/mol. Its IUPAC name is N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
PubChem CID91539228
Molecular FormulaC26H27N5O7S2
Molecular Weight585.66 g/mol
Exact Mass585.14
IUPAC NameN-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1
InChIInChI=1S/C26H27N5O7S2/c32-26(19-5-2-1-3-6-19)31(38-21-7-8-22-20(17-21)9-11-27-22)40(35,36)24-18-23(30(33)34)25(39-24)28-10-4-12-29-13-15-37-16-14-29/h1-3,5-9,11,17-18,27-28H,4,10,12-16H2
InChIKeyYHFDVRAITZZHGM-UHFFFAOYSA-N
XLogP4.10
TPSA147.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The IUPAC name of N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide (CID 91539228) is N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The canonical SMILES for N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide is O=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCOCC2)s1.
What is the InChIKey of N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
The InChIKey is YHFDVRAITZZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O7S2/c32-26(19-5-2-1-3-6-19)31(38-21-7-8-22-20(17-21)9-11-27-22)40(35,36)24-18-23(30(33)34)25(39-24)28-10-4-12-29-13-15-37-16-14-29/h1-3,5-9,11,17-18,27-28H,4,10,12-16H2.
What are the key properties of N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide?
N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide has a molecular weight of 585.66 g/mol, XLogP of 4.10, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide is sourced from PubChem (CID 91539228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).