3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C25H29ClF3N5O4S — CID 158077538

IUPAC3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(NCC2CCC(CNS(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN5O2S.C2HF3O2/c1-25-22-20-7-2-3-8-21(20)28-23(29-22)26-14-16-9-11-17(12-10-16)15-27-32(30,31)19-6-4-5-18(24)13-19;3-2(4,5)1(6)7/h2-8,13,16-17,27H,9-12,14-15H2,1H3,(H2,25,26,28,29);(H,6,7)
InChIKeyRLGNAHPLFHIQOT-UHFFFAOYSA-N
MW588.05 g/mol
LogP5.16
Rot. Bonds8

About 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 158077538) has the molecular formula C25H29ClF3N5O4S and a molecular weight of 588.05 g/mol. Its IUPAC name is 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID158077538
Molecular FormulaC25H29ClF3N5O4S
Molecular Weight588.05 g/mol
Exact Mass587.16
IUPAC Name3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(NCC2CCC(CNS(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28ClN5O2S.C2HF3O2/c1-25-22-20-7-2-3-8-21(20)28-23(29-22)26-14-16-9-11-17(12-10-16)15-27-32(30,31)19-6-4-5-18(24)13-19;3-2(4,5)1(6)7/h2-8,13,16-17,27H,9-12,14-15H2,1H3,(H2,25,26,28,29);(H,6,7)
InChIKeyRLGNAHPLFHIQOT-UHFFFAOYSA-N
XLogP5.16
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.05
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-tert-butyl-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159445488
N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-chlorobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160929617
3,5-dichloro-N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 162311073
4-bromo-N-[[4-[[[4-(tert-butylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 160749785
N-[[4-[[[4-(4-chloroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 162333496
N-[[4-[[[4-(cyclohexylmethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158439299
tert-butyl N-[[2-[[4-[[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]carbamate;2,2,2-trifluoroacetic acid
CID 161063254
N-[[4-[[[4-(3-methoxyanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 159862743
N-[[4-[[[4-(3-fluoroanilino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 157090916
tert-butyl N-[4-[[2-[[4-[[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
CID 158340174
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
N-[[4-[[(4-hydrazinylquinazolin-2-yl)amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;methane
CID 159875689

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 158077538) is 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is CNc1nc(NCC2CCC(CNS(=O)(=O)c3cccc(Cl)c3)CC2)nc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is RLGNAHPLFHIQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O2S.C2HF3O2/c1-25-22-20-7-2-3-8-21(20)28-23(29-22)26-14-16-9-11-17(12-10-16)15-27-32(30,31)19-6-4-5-18(24)13-19;3-2(4,5)1(6)7/h2-8,13,16-17,27H,9-12,14-15H2,1H3,(H2,25,26,28,29);(H,6,7).
What are the key properties of 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?
3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 588.05 g/mol, XLogP of 5.16, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[[[4-(methylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).