N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide

C31H26ClFN6O5S — CID 121284443

IUPACN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C31H26ClFN6O5S/c32-26-17-34-31(36-20-8-6-7-19(15-20)35-30(40)24-14-13-21(39(41)42)16-27(24)33)37-29(26)25-18-38(28-12-5-4-11-23(25)28)45(43,44)22-9-2-1-3-10-22/h1-5,9-14,16-20H,6-8,15H2,(H,35,40)(H,34,36,37)/t19-,20+/m0/s1
InChIKeyXFLIHUYUDPGTNZ-VQTJNVASSA-N
MW649.10 g/mol
LogP6.19
Rot. Bonds8

About N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide

N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide (PubChem CID 121284443) has the molecular formula C31H26ClFN6O5S and a molecular weight of 649.10 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide
PubChem CID121284443
Molecular FormulaC31H26ClFN6O5S
Molecular Weight649.10 g/mol
Exact Mass648.14
IUPAC NameN-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C31H26ClFN6O5S/c32-26-17-34-31(36-20-8-6-7-19(15-20)35-30(40)24-14-13-21(39(41)42)16-27(24)33)37-29(26)25-18-38(28-12-5-4-11-23(25)28)45(43,44)22-9-2-1-3-10-22/h1-5,9-14,16-20H,6-8,15H2,(H,35,40)(H,34,36,37)/t19-,20+/m0/s1
InChIKeyXFLIHUYUDPGTNZ-VQTJNVASSA-N
XLogP6.19
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide (CID 121284443) is N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)C1)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is XFLIHUYUDPGTNZ-VQTJNVASSA-N. The full InChI is InChI=1S/C31H26ClFN6O5S/c32-26-17-34-31(36-20-8-6-7-19(15-20)35-30(40)24-14-13-21(39(41)42)16-27(24)33)37-29(26)25-18-38(28-12-5-4-11-23(25)28)45(43,44)22-9-2-1-3-10-22/h1-5,9-14,16-20H,6-8,15H2,(H,35,40)(H,34,36,37)/t19-,20+/m0/s1.
What are the key properties of N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide?
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 649.10 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 121284443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).