2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine

C24H27ClF2N2O2S2 — CID 69320461

IUPAC2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
SMILESCCc1cccc(CNCC(c2scc(S(C)(=O)=O)c2Cl)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H27ClF2N2O2S2/c1-3-15-5-4-6-16(7-15)12-29-13-20(24-23(25)22(14-32-24)33(2,30)31)21(28)10-17-8-18(26)11-19(27)9-17/h4-9,11,14,20-21,29H,3,10,12-13,28H2,1-2H3
InChIKeyPCIYGXREUOLPJV-UHFFFAOYSA-N
MW513.08 g/mol
LogP5.09
Rot. Bonds10

About 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine

2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine (PubChem CID 69320461) has the molecular formula C24H27ClF2N2O2S2 and a molecular weight of 513.08 g/mol. Its IUPAC name is 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
PubChem CID69320461
Molecular FormulaC24H27ClF2N2O2S2
Molecular Weight513.08 g/mol
Exact Mass512.12
IUPAC Name2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine
SMILESCCc1cccc(CNCC(c2scc(S(C)(=O)=O)c2Cl)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C24H27ClF2N2O2S2/c1-3-15-5-4-6-16(7-15)12-29-13-20(24-23(25)22(14-32-24)33(2,30)31)21(28)10-17-8-18(26)11-19(27)9-17/h4-9,11,14,20-21,29H,3,10,12-13,28H2,1-2H3
InChIKeyPCIYGXREUOLPJV-UHFFFAOYSA-N
XLogP5.09
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.08
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The IUPAC name of 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine (CID 69320461) is 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine.
What is the SMILES notation for 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The canonical SMILES for 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine is CCc1cccc(CNCC(c2scc(S(C)(=O)=O)c2Cl)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
The InChIKey is PCIYGXREUOLPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2N2O2S2/c1-3-15-5-4-6-16(7-15)12-29-13-20(24-23(25)22(14-32-24)33(2,30)31)21(28)10-17-8-18(26)11-19(27)9-17/h4-9,11,14,20-21,29H,3,10,12-13,28H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine?
2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine has a molecular weight of 513.08 g/mol, XLogP of 5.09, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylsulfonylthiophen-2-yl)-4-(3,5-difluorophenyl)-1-N-[(3-ethylphenyl)methyl]butane-1,3-diamine is sourced from PubChem (CID 69320461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).