N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide

C27H27ClFNO4S2 — CID 91319248

IUPACN-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide
SMILESO=C(CCOc1ccc(F)cc1)Nc1ccc2c(c1)CC1CCC(C2)C1CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFNO4S2/c28-25-9-10-27(35-25)36(32,33)16-24-18-1-2-19(24)14-20-15-22(6-3-17(20)13-18)30-26(31)11-12-34-23-7-4-21(29)5-8-23/h3-10,15,18-19,24H,1-2,11-14,16H2,(H,30,31)
InChIKeyHCXWNJAYNTWPKI-UHFFFAOYSA-N
MW548.10 g/mol
LogP6.16
Rot. Bonds8

About N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide

N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide (PubChem CID 91319248) has the molecular formula C27H27ClFNO4S2 and a molecular weight of 548.10 g/mol. Its IUPAC name is N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide.

Molecular Properties

Compound NameN-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide
PubChem CID91319248
Molecular FormulaC27H27ClFNO4S2
Molecular Weight548.10 g/mol
Exact Mass547.11
IUPAC NameN-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide
SMILESO=C(CCOc1ccc(F)cc1)Nc1ccc2c(c1)CC1CCC(C2)C1CS(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C27H27ClFNO4S2/c28-25-9-10-27(35-25)36(32,33)16-24-18-1-2-19(24)14-20-15-22(6-3-17(20)13-18)30-26(31)11-12-34-23-7-4-21(29)5-8-23/h3-10,15,18-19,24H,1-2,11-14,16H2,(H,30,31)
InChIKeyHCXWNJAYNTWPKI-UHFFFAOYSA-N
XLogP6.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide with MolForge

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Related Compounds

5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
CID 59701800
N-(3-amino-4-chlorophenyl)-3-(4-fluorophenoxy)propanamide
CID 29046897
3-(4-fluorophenoxy)-N-(4-methylphenyl)propanamide
CID 31855578
2-(4-fluorophenoxy)ethyl 2-[(5-chlorothiophen-2-yl)sulfonyl-methylamino]acetate
CID 7804721
N-(2,3-dihydro-1H-inden-5-yl)-3-(4-methoxyphenoxy)propanamide
CID 24637635
N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-(4-fluorophenoxy)propanamide
CID 55596310
5-chloro-N-[5-[(2-morpholin-4-yl-2-oxoethyl)amino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
CID 91548286
3-(4-fluorophenoxy)-N-(4-propylphenyl)propanamide
CID 112816800
N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
CID 46830032
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)butanamide
CID 19191108
3-(4-fluorophenoxy)-N-(2-fluorophenyl)propanamide
CID 38765188

Frequently Asked Questions

What is the IUPAC name of N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide?
The IUPAC name of N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide (CID 91319248) is N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide.
What is the SMILES notation for N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide?
The canonical SMILES for N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide is O=C(CCOc1ccc(F)cc1)Nc1ccc2c(c1)CC1CCC(C2)C1CS(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide?
The InChIKey is HCXWNJAYNTWPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO4S2/c28-25-9-10-27(35-25)36(32,33)16-24-18-1-2-19(24)14-20-15-22(6-3-17(20)13-18)30-26(31)11-12-34-23-7-4-21(29)5-8-23/h3-10,15,18-19,24H,1-2,11-14,16H2,(H,30,31).
What are the key properties of N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide?
N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide has a molecular weight of 548.10 g/mol, XLogP of 6.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide is sourced from PubChem (CID 91319248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).