CID 134806072

C19H22FN3O4S — CID 134806072

IUPAC—
SMILESCOCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C19H22FN3O4S/c1-27-10-9-22-19(24)15-11-18(14-4-6-16(20)7-5-14)23(13-15)28(25,26)17-3-2-8-21-12-17/h2-8,12,15,18H,9-11,13H2,1H3,(H-,22,24,25,26)/t15-,18+/m1/s1
InChIKeyFBZONKYRTHCWJN-QAPCUYQASA-N
MW407.47 g/mol
LogP1.95
Rot. Bonds7

About CID 134806072

CID 134806072 (PubChem CID 134806072) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol.

Molecular Properties

Compound NameCID 134806072
PubChem CID134806072
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Name—
SMILESCOCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1
InChIInChI=1S/C19H22FN3O4S/c1-27-10-9-22-19(24)15-11-18(14-4-6-16(20)7-5-14)23(13-15)28(25,26)17-3-2-8-21-12-17/h2-8,12,15,18H,9-11,13H2,1H3,(H-,22,24,25,26)/t15-,18+/m1/s1
InChIKeyFBZONKYRTHCWJN-QAPCUYQASA-N
XLogP1.95
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3888077
3-[4-(propan-2-ylsulfamoyl)phenyl]-N-(pyridin-4-ylmethyl)propanamide
CID 1006973
3-{4-[(isobutylamino)sulfonyl]phenyl}-N-(3-pyridinylmethyl)propanamide
CID 1211089
3-(4-morpholin-4-ylsulfonylphenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 2537367
2-[Allyl-(2-benzenesulfonylamino-acetyl)-amino]-N-(2-methoxy-ethyl)-2-pyridin-3-yl-acetamide
CID 3214291
N-(4-fluorobenzyl)-1-(pyridin-3-ylsulfonyl)piperidine-3-carboxamide
CID 3242560
N1-((3-((2,5-difluorophenyl)sulfonyl)oxazolidin-2-yl)methyl)-N2-(pyridin-3-ylmethyl)oxalamide
CID 16194551
1-(3-Fluorophenyl)sulfonyl-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201975
1-((4-fluorophenyl)sulfonyl)-N-(3-oxo-3-((pyridin-3-ylmethyl)amino)propyl)piperidine-4-carboxamide
CID 17585150
CID 134805761
CID 134805761
3-{4-[(cyclohexylamino)sulfonyl]phenyl}-N-(3-pyridinylmethyl)propanamide
CID 1090374

Frequently Asked Questions

What is the IUPAC name of CID 134806072?
The IUPAC name of CID 134806072 (CID 134806072) is not available.
What is the SMILES notation for CID 134806072?
The canonical SMILES for CID 134806072 is COCCNC(=O)[C@@H]1C[C@@H](c2ccc(F)cc2)N([S+](=O)([O-])c2cccnc2)C1.
What is the InChIKey of CID 134806072?
The InChIKey is FBZONKYRTHCWJN-QAPCUYQASA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-27-10-9-22-19(24)15-11-18(14-4-6-16(20)7-5-14)23(13-15)28(25,26)17-3-2-8-21-12-17/h2-8,12,15,18H,9-11,13H2,1H3,(H-,22,24,25,26)/t15-,18+/m1/s1.
What are the key properties of CID 134806072?
CID 134806072 has a molecular weight of 407.47 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134806072 is sourced from PubChem (CID 134806072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).