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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(butan-2-ylamino)-3-pyridinyl]-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide
CID 126647700
6-chloro-N-[6-(2,3-dihydrothiophen-5-ylmethylamino)-3-pyridinyl]-2-fluoro-3-(propylsulfonylamino)benzamide
CID 71035930
N-[5-(cyclopropylamino)-2-pyridinyl]butane-1-sulfonamide
CID 113023763
N-[6-(cyclopentylamino)-3-pyridinyl]butanamide
CID 113009849
N-[6-(cyclohexylamino)-3-pyridinyl]butanamide
CID 113010038
N-[6-(cyclohexylamino)-3-pyridinyl]propanamide
CID 113010037
N-[4-chloro-2-fluoro-3-(3-pyrrolidin-1-ylquinoxaline-6-carbonyl)phenyl]propane-1-sulfonamide
CID 71537325
N-(6-bromo-3-pyridinyl)-6-chloro-2-fluoro-3-(propylsulfonylamino)benzamide;6-chloro-2-fluoro-N-[6-[(5-methyl-1,3-thiazol-2-yl)amino]-3-pyridinyl]-3-(propylsulfonylamino)benzamide;5-methyl-1,3-thiazol-2-amine
CID 157279377
N-(2,4-difluoro-3-propan-2-ylphenyl)propane-1-sulfonamide
CID 166951325
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
N-[6-(cyclohexylamino)-3-pyridinyl]-2-(4-fluorophenyl)acetamide
CID 113010072
butyl 6-chloro-2-fluoro-3-(propylsulfonylamino)benzoate
CID 66827084

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).