2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide

C24H22N4O7S — CID 140812005

IUPAC2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide
SMILESCOCCNc1ccc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O7S/c1-34-13-12-26-21-9-7-18(15-22(21)28(30)31)36(32,33)27-24(29)19-4-2-3-5-23(19)35-17-6-8-20-16(14-17)10-11-25-20/h2-11,14-15,25-26H,12-13H2,1H3,(H,27,29)
InChIKeyYPSXCWIVDVJHAX-UHFFFAOYSA-N
MW510.53 g/mol
LogP4.05
Rot. Bonds10

About 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide

2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide (PubChem CID 140812005) has the molecular formula C24H22N4O7S and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide
PubChem CID140812005
Molecular FormulaC24H22N4O7S
Molecular Weight510.53 g/mol
Exact Mass510.12
IUPAC Name2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide
SMILESCOCCNc1ccc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H22N4O7S/c1-34-13-12-26-21-9-7-18(15-22(21)28(30)31)36(32,33)27-24(29)19-4-2-3-5-23(19)35-17-6-8-20-16(14-17)10-11-25-20/h2-11,14-15,25-26H,12-13H2,1H3,(H,27,29)
InChIKeyYPSXCWIVDVJHAX-UHFFFAOYSA-N
XLogP4.05
TPSA152.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

N-[4-[(4-ethyl-4-hydroxycyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175767694
N-[4-[(4-fluorooxan-4-yl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175740365
N-[4-[[4-[2-(2-methoxyethoxy)ethyl]morpholin-2-yl]methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 67513623
N-[4-[(4-cyano-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 175767748
2-(1H-indol-5-yloxy)-N-isoquinolin-5-ylsulfonylbenzamide
CID 67145013
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenoxybenzamide
CID 41283983
2-(1H-indol-4-yloxy)-N-[4-[(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 67433263
4-(2-methoxyethylamino)-3-nitro-N-phenylbenzenesulfonamide
CID 9186192
4-(2-methoxyethylamino)-N-(4-methoxyphenyl)sulfonyl-7-nitro-1H-indole-2-carboxamide
CID 141488592
N-(2-methoxyethyl)-3-nitro-4-(propylamino)benzenesulfonamide
CID 62148284
N-[4-[[(1R,4R,5S,6R)-5,6-dihydroxy-2-bicyclo[2.2.1]heptanyl]methoxy]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 151027712
2-(1H-indol-4-yloxy)-N-[4-[(4-morpholin-4-ylcyclohexyl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 68635350

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide (CID 140812005) is 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide is COCCNc1ccc(S(=O)(=O)NC(=O)c2ccccc2Oc2ccc3[nH]ccc3c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is YPSXCWIVDVJHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O7S/c1-34-13-12-26-21-9-7-18(15-22(21)28(30)31)36(32,33)27-24(29)19-4-2-3-5-23(19)35-17-6-8-20-16(14-17)10-11-25-20/h2-11,14-15,25-26H,12-13H2,1H3,(H,27,29).
What are the key properties of 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide?
2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 510.53 g/mol, XLogP of 4.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-5-yloxy)-N-[4-(2-methoxyethylamino)-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 140812005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).