3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide

C32H34ClFN6O2S — CID 69134979

IUPAC3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4)ncn3)ccc21
InChIInChI=1S/C32H34ClFN6O2S/c1-3-39(4-2)16-5-6-17-40-18-15-24-19-23(7-14-31(24)40)30-21-32(36-22-35-30)37-25-8-10-26(11-9-25)38-43(41,42)27-12-13-29(34)28(33)20-27/h7-15,18-22,38H,3-6,16-17H2,1-2H3,(H,35,36,37)
InChIKeyKVTLFEKVTHKJSV-UHFFFAOYSA-N
MW621.18 g/mol
LogP7.56
Rot. Bonds13

About 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide

3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 69134979) has the molecular formula C32H34ClFN6O2S and a molecular weight of 621.18 g/mol. Its IUPAC name is 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
PubChem CID69134979
Molecular FormulaC32H34ClFN6O2S
Molecular Weight621.18 g/mol
Exact Mass620.21
IUPAC Name3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
SMILESCCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4)ncn3)ccc21
InChIInChI=1S/C32H34ClFN6O2S/c1-3-39(4-2)16-5-6-17-40-18-15-24-19-23(7-14-31(24)40)30-21-32(36-22-35-30)37-25-8-10-26(11-9-25)38-43(41,42)27-12-13-29(34)28(33)20-27/h7-15,18-22,38H,3-6,16-17H2,1-2H3,(H,35,36,37)
InChIKeyKVTLFEKVTHKJSV-UHFFFAOYSA-N
XLogP7.56
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.18
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide (CID 69134979) is 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide is CCN(CC)CCCCn1ccc2cc(-c3cc(Nc4ccc(NS(=O)(=O)c5ccc(F)c(Cl)c5)cc4)ncn3)ccc21.
What is the InChIKey of 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is KVTLFEKVTHKJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN6O2S/c1-3-39(4-2)16-5-6-17-40-18-15-24-19-23(7-14-31(24)40)30-21-32(36-22-35-30)37-25-8-10-26(11-9-25)38-43(41,42)27-12-13-29(34)28(33)20-27/h7-15,18-22,38H,3-6,16-17H2,1-2H3,(H,35,36,37).
What are the key properties of 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 621.18 g/mol, XLogP of 7.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 69134979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).