N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide

C26H27N5O6S2 — CID 87286225

IUPACN-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2)s1
InChIInChI=1S/C26H27N5O6S2/c32-26(19-7-2-1-3-8-19)31(37-21-9-10-22-20(17-21)11-13-27-22)39(35,36)24-18-23(30(33)34)25(38-24)28-12-6-16-29-14-4-5-15-29/h1-3,7-11,13,17-18,27-28H,4-6,12,14-16H2
InChIKeyUTYVWMKPRZDWFC-UHFFFAOYSA-N
MW569.67 g/mol
LogP4.86
Rot. Bonds11

About N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide

N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide (PubChem CID 87286225) has the molecular formula C26H27N5O6S2 and a molecular weight of 569.67 g/mol. Its IUPAC name is N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
PubChem CID87286225
Molecular FormulaC26H27N5O6S2
Molecular Weight569.67 g/mol
Exact Mass569.14
IUPAC NameN-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
SMILESO=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2)s1
InChIInChI=1S/C26H27N5O6S2/c32-26(19-7-2-1-3-8-19)31(37-21-9-10-22-20(17-21)11-13-27-22)39(35,36)24-18-23(30(33)34)25(38-24)28-12-6-16-29-14-4-5-15-29/h1-3,7-11,13,17-18,27-28H,4-6,12,14-16H2
InChIKeyUTYVWMKPRZDWFC-UHFFFAOYSA-N
XLogP4.86
TPSA137.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.67
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Related Compounds

2-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide
CID 67145565
2-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
CID 67146002
N-(1H-indol-5-yloxy)-N-[3-nitro-4-(3-pyrrolidin-1-ylpropylamino)phenyl]sulfonylbenzamide
CID 87316062
N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 87394180
N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
CID 91328850
N-(1H-indol-5-yloxy)-N-[5-(3-morpholin-4-ylpropylamino)-4-nitrothiophen-2-yl]sulfonylbenzamide
CID 91539228
N-(1H-indol-5-yloxy)-N-[4-[(1-methylpiperidin-4-yl)methylamino]-3-nitrophenyl]sulfonylbenzamide
CID 118646094

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The IUPAC name of N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide (CID 87286225) is N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The canonical SMILES for N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide is O=C(c1ccccc1)N(Oc1ccc2[nH]ccc2c1)S(=O)(=O)c1cc([N+](=O)[O-])c(NCCCN2CCCC2)s1.
What is the InChIKey of N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
The InChIKey is UTYVWMKPRZDWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O6S2/c32-26(19-7-2-1-3-8-19)31(37-21-9-10-22-20(17-21)11-13-27-22)39(35,36)24-18-23(30(33)34)25(38-24)28-12-6-16-29-14-4-5-15-29/h1-3,7-11,13,17-18,27-28H,4-6,12,14-16H2.
What are the key properties of N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide?
N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide has a molecular weight of 569.67 g/mol, XLogP of 4.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-5-yloxy)-N-[4-nitro-5-(3-pyrrolidin-1-ylpropylamino)thiophen-2-yl]sulfonylbenzamide is sourced from PubChem (CID 87286225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).