N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

C20H26ClFN4O3S — CID 139306687

IUPACN-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(O)Nc2ccc(NC3CCCC3)nc2)c1F
InChIInChI=1S/C20H26ClFN4O3S/c1-2-11-30(28,29)26-16-9-8-15(21)18(19(16)22)20(27)25-14-7-10-17(23-12-14)24-13-5-3-4-6-13/h7-10,12-13,20,25-27H,2-6,11H2,1H3,(H,23,24)
InChIKeyVJJVEVYJQCRDMX-UHFFFAOYSA-N
MW456.97 g/mol
LogP4.48
Rot. Bonds9

About N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide

N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (PubChem CID 139306687) has the molecular formula C20H26ClFN4O3S and a molecular weight of 456.97 g/mol. Its IUPAC name is N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
PubChem CID139306687
Molecular FormulaC20H26ClFN4O3S
Molecular Weight456.97 g/mol
Exact Mass456.14
IUPAC NameN-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(Cl)c(C(O)Nc2ccc(NC3CCCC3)nc2)c1F
InChIInChI=1S/C20H26ClFN4O3S/c1-2-11-30(28,29)26-16-9-8-15(21)18(19(16)22)20(27)25-14-7-10-17(23-12-14)24-13-5-3-4-6-13/h7-10,12-13,20,25-27H,2-6,11H2,1H3,(H,23,24)
InChIKeyVJJVEVYJQCRDMX-UHFFFAOYSA-N
XLogP4.48
TPSA103.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide (CID 139306687) is N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(Cl)c(C(O)Nc2ccc(NC3CCCC3)nc2)c1F.
What is the InChIKey of N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
The InChIKey is VJJVEVYJQCRDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O3S/c1-2-11-30(28,29)26-16-9-8-15(21)18(19(16)22)20(27)25-14-7-10-17(23-12-14)24-13-5-3-4-6-13/h7-10,12-13,20,25-27H,2-6,11H2,1H3,(H,23,24).
What are the key properties of N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide?
N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide has a molecular weight of 456.97 g/mol, XLogP of 4.48, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[[6-(cyclopentylamino)-3-pyridinyl]amino]-hydroxymethyl]-2-fluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 139306687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).