2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

C25H25ClF2N2O3S — CID 167983843

IUPAC2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCOc1cccc(C(CF)NS(=O)(=O)c2ccc(N[C@@H]3CCCc4cc(F)ccc43)cc2Cl)c1
InChIInChI=1S/C25H25ClF2N2O3S/c1-33-20-6-2-5-17(13-20)24(15-27)30-34(31,32)25-11-9-19(14-22(25)26)29-23-7-3-4-16-12-18(28)8-10-21(16)23/h2,5-6,8-14,23-24,29-30H,3-4,7,15H2,1H3/t23-,24?/m1/s1
InChIKeyJKLHFBFBYWUXRB-MIHMCVIASA-N
MW507.00 g/mol
LogP5.97
Rot. Bonds8

About 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (PubChem CID 167983843) has the molecular formula C25H25ClF2N2O3S and a molecular weight of 507.00 g/mol. Its IUPAC name is 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
PubChem CID167983843
Molecular FormulaC25H25ClF2N2O3S
Molecular Weight507.00 g/mol
Exact Mass506.12
IUPAC Name2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide
SMILESCOc1cccc(C(CF)NS(=O)(=O)c2ccc(N[C@@H]3CCCc4cc(F)ccc43)cc2Cl)c1
InChIInChI=1S/C25H25ClF2N2O3S/c1-33-20-6-2-5-17(13-20)24(15-27)30-34(31,32)25-11-9-19(14-22(25)26)29-23-7-3-4-16-12-18(28)8-10-21(16)23/h2,5-6,8-14,23-24,29-30H,3-4,7,15H2,1H3/t23-,24?/m1/s1
InChIKeyJKLHFBFBYWUXRB-MIHMCVIASA-N
XLogP5.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.00
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

5-fluoro-N-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 115916737
2-chloro-4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]phenol
CID 107678292
N-(3-chlorophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43094337
N-(4-fluoro-3-methylphenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62810888
N-(4-fluoro-2-iodophenyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79757846
N-(3-fluorophenyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 79239496
N-(3-chloro-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43119146
3-(6-fluoro-13-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)propanoic acid
CID 83985242
N-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methanesulfonamide
CID 78319340
1-(3-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 29028111
2-(2-chlorophenyl)-N-[(1S)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 100633564
1-(3-chloro-4-methoxyphenyl)-3-[(1R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 100728492

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide (CID 167983843) is 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is COc1cccc(C(CF)NS(=O)(=O)c2ccc(N[C@@H]3CCCc4cc(F)ccc43)cc2Cl)c1.
What is the InChIKey of 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
The InChIKey is JKLHFBFBYWUXRB-MIHMCVIASA-N. The full InChI is InChI=1S/C25H25ClF2N2O3S/c1-33-20-6-2-5-17(13-20)24(15-27)30-34(31,32)25-11-9-19(14-22(25)26)29-23-7-3-4-16-12-18(28)8-10-21(16)23/h2,5-6,8-14,23-24,29-30H,3-4,7,15H2,1H3/t23-,24?/m1/s1.
What are the key properties of 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide?
2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide has a molecular weight of 507.00 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-fluoro-1-(3-methoxyphenyl)ethyl]-4-[[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide is sourced from PubChem (CID 167983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).