(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride

C41H36Cl3F2N5O8S2 — CID 159127643

IUPAC(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride
SMILESCC(C)Oc1ccc(S(=O)(=O)Cl)cn1.CC(C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(F)c2)cc1.Nc1cc(Cl)cnc1C(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O4S.C12H8ClFN2O.C8H10ClNO3S/c1-13(2)29-17-6-8-18(9-7-17)30(27,28)25-19-11-15(22)12-24-20(19)21(26)14-4-3-5-16(23)10-14;13-8-5-10(15)11(16-6-8)12(17)7-2-1-3-9(14)4-7;1-6(2)13-8-4-3-7(5-10-8)14(9,11)12/h3-13,25H,1-2H3;1-6H,15H2;3-6H,1-2H3
InChIKeyKGMGJWPLASTBOV-UHFFFAOYSA-N
MW935.25 g/mol
LogP9.18
Rot. Bonds12

About (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride

(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride (PubChem CID 159127643) has the molecular formula C41H36Cl3F2N5O8S2 and a molecular weight of 935.25 g/mol. Its IUPAC name is (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride.

Molecular Properties

Compound Name(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride
PubChem CID159127643
Molecular FormulaC41H36Cl3F2N5O8S2
Molecular Weight935.25 g/mol
Exact Mass933.10
IUPAC Name(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride
SMILESCC(C)Oc1ccc(S(=O)(=O)Cl)cn1.CC(C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(F)c2)cc1.Nc1cc(Cl)cnc1C(=O)c1cccc(F)c1
InChIInChI=1S/C21H18ClFN2O4S.C12H8ClFN2O.C8H10ClNO3S/c1-13(2)29-17-6-8-18(9-7-17)30(27,28)25-19-11-15(22)12-24-20(19)21(26)14-4-3-5-16(23)10-14;13-8-5-10(15)11(16-6-8)12(17)7-2-1-3-9(14)4-7;1-6(2)13-8-4-3-7(5-10-8)14(9,11)12/h3-13,25H,1-2H3;1-6H,15H2;3-6H,1-2H3
InChIKeyKGMGJWPLASTBOV-UHFFFAOYSA-N
XLogP9.18
TPSA197.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride?
The IUPAC name of (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride (CID 159127643) is (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride.
What is the SMILES notation for (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride?
The canonical SMILES for (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride is CC(C)Oc1ccc(S(=O)(=O)Cl)cn1.CC(C)Oc1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(F)c2)cc1.Nc1cc(Cl)cnc1C(=O)c1cccc(F)c1.
What is the InChIKey of (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride?
The InChIKey is KGMGJWPLASTBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O4S.C12H8ClFN2O.C8H10ClNO3S/c1-13(2)29-17-6-8-18(9-7-17)30(27,28)25-19-11-15(22)12-24-20(19)21(26)14-4-3-5-16(23)10-14;13-8-5-10(15)11(16-6-8)12(17)7-2-1-3-9(14)4-7;1-6(2)13-8-4-3-7(5-10-8)14(9,11)12/h3-13,25H,1-2H3;1-6H,15H2;3-6H,1-2H3.
What are the key properties of (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride?
(3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride has a molecular weight of 935.25 g/mol, XLogP of 9.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-5-chloro-2-pyridinyl)-(3-fluorophenyl)methanone;N-[5-chloro-2-(3-fluorobenzoyl)-3-pyridinyl]-4-propan-2-yloxybenzenesulfonamide;6-propan-2-yloxypyridine-3-sulfonyl chloride is sourced from PubChem (CID 159127643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).