N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide

C27H29ClN4O4S — CID 170421589

About N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide

N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide (PubChem CID 170421589) has the molecular formula C27H29ClN4O4S and a molecular weight of 541.07 g/mol. Its IUPAC name is N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide
• PubChem CID: 170421589
• Molecular Formula: C27H29ClN4O4S
• Molecular Weight: 541.07 g/mol
• Exact Mass: 540.16
• IUPAC Name: N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide
• SMILES: Cc1cc([C@@H](C)Nc2ccc(Cl)nc2S(=O)(=O)NC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1
• InChI: InChI=1S/C27H29ClN4O4S/c1-15-13-18(25-19(14-15)23(33)16(2)24(36-25)20-9-7-8-12-29-20)17(3)30-21-10-11-22(28)31-26(21)37(34,35)32-27(4,5)6/h7-14,17,30,32H,1-6H3/t17-/m1/s1
• InChIKey: TZUWIWRAONOKBI-QGZVFWFLSA-N
• XLogP: 5.77
• TPSA: 114.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.07
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide?

The IUPAC name of N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide (CID 170421589) is N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide.

What is the SMILES notation for N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide?

The canonical SMILES for N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide is Cc1cc([C@@H](C)Nc2ccc(Cl)nc2S(=O)(=O)NC(C)(C)C)c2oc(-c3ccccn3)c(C)c(=O)c2c1.

What is the InChIKey of N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide?

The InChIKey is TZUWIWRAONOKBI-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29ClN4O4S/c1-15-13-18(25-19(14-15)23(33)16(2)24(36-25)20-9-7-8-12-29-20)17(3)30-21-10-11-22(28)31-26(21)37(34,35)32-27(4,5)6/h7-14,17,30,32H,1-6H3/t17-/m1/s1.

What are the key properties of N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide?

N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide has a molecular weight of 541.07 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-2-ylchromen-8-yl)ethyl]amino]pyridine-2-sulfonamide is sourced from PubChem (CID 170421589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).