propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate

C24H21ClN6O9S — CID 15132503

About propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate

propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate (PubChem CID 15132503) has the molecular formula C24H21ClN6O9S and a molecular weight of 604.99 g/mol. Its IUPAC name is propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate
• PubChem CID: 15132503
• Molecular Formula: C24H21ClN6O9S
• Molecular Weight: 604.99 g/mol
• Exact Mass: 604.08
• IUPAC Name: propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate
• SMILES: CC(C)OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1
• InChI: InChI=1S/C24H21ClN6O9S/c1-14(2)39-24(34)28(3)41-29(23(33)27-22(32)17-6-4-5-7-19(17)31(37)38)15-8-10-20(18(25)12-15)40-21-11-9-16(13-26-21)30(35)36/h4-14H,1-3H3,(H,27,32,33)
• InChIKey: FFPSVGKDDOUGNV-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 187.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.99
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate?

The IUPAC name of propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate (CID 15132503) is propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate.

What is the SMILES notation for propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate?

The canonical SMILES for propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate is CC(C)OC(=O)N(C)SN(C(=O)NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1.

What is the InChIKey of propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate?

The InChIKey is FFPSVGKDDOUGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O9S/c1-14(2)39-24(34)28(3)41-29(23(33)27-22(32)17-6-4-5-7-19(17)31(37)38)15-8-10-20(18(25)12-15)40-21-11-9-16(13-26-21)30(35)36/h4-14H,1-3H3,(H,27,32,33).

What are the key properties of propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate?

propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate has a molecular weight of 604.99 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[3-chloro-N-[(2-nitrobenzoyl)carbamoyl]-4-[(5-nitro-2-pyridinyl)oxy]anilino]sulfanyl-N-methylcarbamate is sourced from PubChem (CID 15132503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).