N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

C24H25N5O6S2 — CID 91328850

IUPACN-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
SMILESCN(C)CCCNc1sc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O6S2/c1-28(2)13-5-11-26-24-20(29(31)32)15-22(36-24)37(33,34)27-23(30)18-6-3-4-7-21(18)35-17-8-9-19-16(14-17)10-12-25-19/h3-4,6-10,12,14-15,25-26H,5,11,13H2,1-2H3,(H,27,30)
InChIKeyYNRPZANTYAOBRN-UHFFFAOYSA-N
MW543.63 g/mol
LogP4.41
Rot. Bonds11

About N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide

N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (PubChem CID 91328850) has the molecular formula C24H25N5O6S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.

Molecular Properties

Compound NameN-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
PubChem CID91328850
Molecular FormulaC24H25N5O6S2
Molecular Weight543.63 g/mol
Exact Mass543.12
IUPAC NameN-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide
SMILESCN(C)CCCNc1sc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N5O6S2/c1-28(2)13-5-11-26-24-20(29(31)32)15-22(36-24)37(33,34)27-23(30)18-6-3-4-7-21(18)35-17-8-9-19-16(14-17)10-12-25-19/h3-4,6-10,12,14-15,25-26H,5,11,13H2,1-2H3,(H,27,30)
InChIKeyYNRPZANTYAOBRN-UHFFFAOYSA-N
XLogP4.41
TPSA146.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.63
LogP ≤ 54.41
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?
The IUPAC name of N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide (CID 91328850) is N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide.
What is the SMILES notation for N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?
The canonical SMILES for N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is CN(C)CCCNc1sc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?
The InChIKey is YNRPZANTYAOBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O6S2/c1-28(2)13-5-11-26-24-20(29(31)32)15-22(36-24)37(33,34)27-23(30)18-6-3-4-7-21(18)35-17-8-9-19-16(14-17)10-12-25-19/h3-4,6-10,12,14-15,25-26H,5,11,13H2,1-2H3,(H,27,30).
What are the key properties of N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide?
N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide has a molecular weight of 543.63 g/mol, XLogP of 4.41, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(dimethylamino)propylamino]-4-nitrothiophen-2-yl]sulfonyl-2-(1H-indol-5-yloxy)benzamide is sourced from PubChem (CID 91328850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).