[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid

C20H14Cl2F3N4O5PS — CID 59446502

IUPAC[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32)
InChIKeyRRBYYQWABDIIII-UHFFFAOYSA-N
MW581.30 g/mol
LogP5.08
Rot. Bonds6

About [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid

[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid (PubChem CID 59446502) has the molecular formula C20H14Cl2F3N4O5PS and a molecular weight of 581.30 g/mol. Its IUPAC name is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
PubChem CID59446502
Molecular FormulaC20H14Cl2F3N4O5PS
Molecular Weight581.30 g/mol
Exact Mass579.98
IUPAC Name[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid
SMILESO=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32)
InChIKeyRRBYYQWABDIIII-UHFFFAOYSA-N
XLogP5.08
TPSA125.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.30
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US11491158, Cmpd 13
CID 132256519
US10918642, Cmpd # 26
CID 138707694
4-[1-(2,4-Dichlorophenyl)sulfonylindol-3-yl]pyrimidin-2-amine
CID 118737108
3-(2,5-Dichloropyrimidin-4-yl)-1-(phenylsulfonyl)-1H-indole
CID 70700794
1-(Benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole
CID 124157114
Tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetate
CID 59276801
2-[(3,5-Dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]acetic acid
CID 59276946
Tert-butyl 2-[(3,5-dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)pyridin-2-yl]indol-5-yl]amino]acetate
CID 59277182
2-[(3,5-Dichlorophenyl)sulfonyl-[1-[3-(trifluoromethyl)pyridin-2-yl]indol-5-yl]amino]acetic acid
CID 59277203
[(3,5-Dichlorophenyl)sulfonyl-[1-[5-(trifluoromethyl)pyridazin-3-yl]indol-5-yl]amino]methylphosphonic acid
CID 59446430
2-[(3,5-Dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]-3,3-dimethylbutanoic acid
CID 68587299
3-chloro-N-[4-[[6-[1-[4-(diethylamino)butyl]indol-5-yl]pyrimidin-4-yl]amino]phenyl]-4-fluorobenzenesulfonamide
CID 69134979

Frequently Asked Questions

What is the IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The IUPAC name of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid (CID 59446502) is [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid.
What is the SMILES notation for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The canonical SMILES for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid is O=P(O)(O)CN(c1ccc2c(ccn2-c2cc(C(F)(F)F)ncn2)c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
The InChIKey is RRBYYQWABDIIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N4O5PS/c21-13-6-14(22)8-16(7-13)36(33,34)29(11-35(30,31)32)15-1-2-17-12(5-15)3-4-28(17)19-9-18(20(23,24)25)26-10-27-19/h1-10H,11H2,(H2,30,31,32).
What are the key properties of [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid?
[(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid has a molecular weight of 581.30 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dichlorophenyl)sulfonyl-[1-[6-(trifluoromethyl)pyrimidin-4-yl]indol-5-yl]amino]methylphosphonic acid is sourced from PubChem (CID 59446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).