6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

C16H16ClFN4O4S — CID 164908450

IUPAC6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OCCCF
InChIInChI=1S/C16H16ClFN4O4S/c1-25-15-13(26-6-2-5-18)8-20-16(21-15)22-27(23,24)14-9-19-12-7-10(17)3-4-11(12)14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyKPLOIYYFSSNDKM-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.16
Rot. Bonds8

About 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide

6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (PubChem CID 164908450) has the molecular formula C16H16ClFN4O4S and a molecular weight of 414.85 g/mol. Its IUPAC name is 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
PubChem CID164908450
Molecular FormulaC16H16ClFN4O4S
Molecular Weight414.85 g/mol
Exact Mass414.06
IUPAC Name6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
SMILESCOc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OCCCF
InChIInChI=1S/C16H16ClFN4O4S/c1-25-15-13(26-6-2-5-18)8-20-16(21-15)22-27(23,24)14-9-19-12-7-10(17)3-4-11(12)14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,21,22)
InChIKeyKPLOIYYFSSNDKM-UHFFFAOYSA-N
XLogP3.16
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[5-(2,2-difluoroethoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 169225639
N-(5-bromo-4-methoxypyrimidin-2-yl)-6-chloro-1H-indole-3-sulfonamide
CID 169225707
6-chloro-N-[5-(fluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907990
6-chloro-N-[4-methoxy-5-(1,2,3,3-tetrafluoropropyl)pyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 175471124
6-chloro-N-[5-fluoro-6-(2-fluoroethoxy)-2-methoxy-3-pyridinyl]-1H-indole-3-sulfonamide
CID 146278102
N-[5-bromo-4-(1,1-difluoroethyl)-6-methoxypyrimidin-2-yl]-6-chloro-1H-indole-3-sulfonamide
CID 164908387
6-chloro-N-(4-ethyl-6-methoxy-5-methylpyrimidin-2-yl)-1H-indole-3-sulfonamide
CID 164907841
6-chloro-N-[5-(difluoromethoxymethyl)-4-fluoro-6-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 170682438
6-bromo-N-[4-methoxy-5-(1,1,2-trifluoroethoxy)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine-3-sulfonamide
CID 169225691
6-chloro-N-[5-(cyanomethyl)-3-methoxy-2-pyridinyl]-1H-indole-3-sulfonamide
CID 135201440
6-bromo-N-[5-(difluoromethoxy)-4,6-dimethoxypyrimidin-2-yl]-1H-indole-3-sulfonamide
CID 164907955
6-chloro-N-[5-chloro-3-fluoro-6-(fluoromethyl)-2-pyridinyl]-1H-indole-3-sulfonamide
CID 135191791

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The IUPAC name of 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide (CID 164908450) is 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is COc1nc(NS(=O)(=O)c2c[nH]c3cc(Cl)ccc23)ncc1OCCCF.
What is the InChIKey of 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
The InChIKey is KPLOIYYFSSNDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O4S/c1-25-15-13(26-6-2-5-18)8-20-16(21-15)22-27(23,24)14-9-19-12-7-10(17)3-4-11(12)14/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,21,22).
What are the key properties of 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide?
6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide has a molecular weight of 414.85 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[5-(3-fluoropropoxy)-4-methoxypyrimidin-2-yl]-1H-indole-3-sulfonamide is sourced from PubChem (CID 164908450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).