N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide

C27H27FN4O3S — CID 57295885

IUPACN-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
SMILESCCCCOc1cc(N(S)C(=O)NC(C)c2ccc(C#N)cc2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C27H27FN4O3S/c1-3-4-15-35-25-16-21(13-14-24(25)31-26(33)22-7-5-6-8-23(22)28)32(36)27(34)30-18(2)20-11-9-19(17-29)10-12-20/h5-14,16,18,36H,3-4,15H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyGNHIPCUQMTUTHY-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.25
Rot. Bonds9

About N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide

N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide (PubChem CID 57295885) has the molecular formula C27H27FN4O3S and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
PubChem CID57295885
Molecular FormulaC27H27FN4O3S
Molecular Weight506.60 g/mol
Exact Mass506.18
IUPAC NameN-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
SMILESCCCCOc1cc(N(S)C(=O)NC(C)c2ccc(C#N)cc2)ccc1NC(=O)c1ccccc1F
InChIInChI=1S/C27H27FN4O3S/c1-3-4-15-35-25-16-21(13-14-24(25)31-26(33)22-7-5-6-8-23(22)28)32(36)27(34)30-18(2)20-11-9-19(17-29)10-12-20/h5-14,16,18,36H,3-4,15H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyGNHIPCUQMTUTHY-UHFFFAOYSA-N
XLogP6.25
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide
CID 57213198
2-fluoro-N-[4-[1-phenylethylcarbamoyl(sulfanyl)amino]phenyl]benzamide
CID 57214730
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]phenyl]-2-fluorobenzamide
CID 5272227
2-[(2-butoxybenzoyl)amino]-N-[(1R)-1-phenylethyl]benzamide
CID 8766894
5-bromo-2-butoxy-N-[2-(1-phenylethylcarbamoyl)phenyl]benzamide
CID 17350044
N-(5-cyano-2-methylphenyl)-2-fluorobenzamide
CID 47475835
3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
CID 102304538
2-fluoro-N-[4-[[1-(4-fluorophenyl)-2-methylpropyl]carbamoyl-sulfanylamino]phenyl]benzamide
CID 57121993
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 110896568
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
2-[(2-butoxybenzoyl)amino]-N-propan-2-ylbenzamide
CID 4941111

Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide (CID 57295885) is N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide is CCCCOc1cc(N(S)C(=O)NC(C)c2ccc(C#N)cc2)ccc1NC(=O)c1ccccc1F.
What is the InChIKey of N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
The InChIKey is GNHIPCUQMTUTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S/c1-3-4-15-35-25-16-21(13-14-24(25)31-26(33)22-7-5-6-8-23(22)28)32(36)27(34)30-18(2)20-11-9-19(17-29)10-12-20/h5-14,16,18,36H,3-4,15H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide?
N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide has a molecular weight of 506.60 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-4-[1-(4-cyanophenyl)ethylcarbamoyl-sulfanylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 57295885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).