N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C25H35FN2O3S — CID 143814300

IUPACN-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc(-c2cc(NSC)ccc2F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C25H35FN2O3S/c1-7-18(4)28(17(2)3)25(29)19-9-11-21(24(15-19)31-14-8-13-30-5)22-16-20(27-32-6)10-12-23(22)26/h9-12,15-18,27H,7-8,13-14H2,1-6H3/t18-/m1/s1
InChIKeyZLIVTPQTMCJWBQ-GOSISDBHSA-N
MW462.63 g/mol
LogP6.25
Rot. Bonds12

About N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 143814300) has the molecular formula C25H35FN2O3S and a molecular weight of 462.63 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID143814300
Molecular FormulaC25H35FN2O3S
Molecular Weight462.63 g/mol
Exact Mass462.24
IUPAC NameN-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILESCC[C@@H](C)N(C(=O)c1ccc(-c2cc(NSC)ccc2F)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C25H35FN2O3S/c1-7-18(4)28(17(2)3)25(29)19-9-11-21(24(15-19)31-14-8-13-30-5)22-16-20(27-32-6)10-12-23(22)26/h9-12,15-18,27H,7-8,13-14H2,1-6H3/t18-/m1/s1
InChIKeyZLIVTPQTMCJWBQ-GOSISDBHSA-N
XLogP6.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814114
4-[5-(1-aminoethylidenecarbamoyl)-2-fluorophenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814324
4-methoxy-3-(3-methoxypropoxy)-N-methyl-N-propan-2-ylbenzamide
CID 59224071
4-(3-chloro-2-fluorophenyl)-3-(3-methoxypropoxy)-N-piperidin-3-yl-N-propan-2-ylbenzamide
CID 42634826
4-[2-fluoro-5-(3-hydroxypyrrolidine-1-carbonyl)phenyl]-3-(3-methoxypropoxy)benzaldehyde
CID 143814133
N-[(2R)-butan-2-yl]-4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-N-propan-2-yl-1,4-benzoxazine-6-carboxamide;propane
CID 143729554
4-fluoro-N-(2-methoxyethyl)-3-methyl-N-pentan-3-ylbenzamide
CID 63213062
4-[2-fluoro-5-(2-phenylethyl)phenyl]-3-(3-methoxypropoxy)-N-piperidin-3-ylbenzamide
CID 143814287
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
CID 115815632
3-(3-methoxypropoxy)-N-propan-2-yl-4-sulfanylbenzamide;2-methylbutane
CID 143814342
[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate
CID 143729754
N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 44517740

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 143814300) is N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is CC[C@@H](C)N(C(=O)c1ccc(-c2cc(NSC)ccc2F)c(OCCCOC)c1)C(C)C.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
The InChIKey is ZLIVTPQTMCJWBQ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H35FN2O3S/c1-7-18(4)28(17(2)3)25(29)19-9-11-21(24(15-19)31-14-8-13-30-5)22-16-20(27-32-6)10-12-23(22)26/h9-12,15-18,27H,7-8,13-14H2,1-6H3/t18-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?
N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 462.63 g/mol, XLogP of 6.25, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 143814300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).