(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane

C18H19ClFNO2S2 — CID 124670926

IUPAC(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCS[C@@H](c2ccccc2F)CC1
InChIInChI=1S/C18H19ClFNO2S2/c19-15-7-5-14(6-8-15)13-25(22,23)21-10-9-18(24-12-11-21)16-3-1-2-4-17(16)20/h1-8,18H,9-13H2/t18-/m1/s1
InChIKeyVRDOCSBBCGAPRW-GOSISDBHSA-N
MW399.94 g/mol
LogP4.49
Rot. Bonds4

About (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane

(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane (PubChem CID 124670926) has the molecular formula C18H19ClFNO2S2 and a molecular weight of 399.94 g/mol. Its IUPAC name is (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane.

Molecular Properties

Compound Name(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
PubChem CID124670926
Molecular FormulaC18H19ClFNO2S2
Molecular Weight399.94 g/mol
Exact Mass399.05
IUPAC Name(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCS[C@@H](c2ccccc2F)CC1
InChIInChI=1S/C18H19ClFNO2S2/c19-15-7-5-14(6-8-15)13-25(22,23)21-10-9-18(24-12-11-21)16-3-1-2-4-17(16)20/h1-8,18H,9-13H2/t18-/m1/s1
InChIKeyVRDOCSBBCGAPRW-GOSISDBHSA-N
XLogP4.49
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
CID 90630482
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
CID 90633092
4-(2-fluorophenyl)sulfonyl-7-(2-methylphenyl)-1,4-thiazepane
CID 90631477
7-(2-fluorophenyl)-4-[4-(trifluoromethoxy)phenyl]sulfonyl-1,4-thiazepane
CID 90630441
3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonylmethyl]-1,2-benzoxazole
CID 90629996
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
7-(2-methylphenyl)-4-(3,3,3-trifluoropropylsulfonyl)-1,4-thiazepane
CID 90631545
7-(2-chlorophenyl)-4-(4-propylphenyl)sulfonyl-1,4-thiazepane
CID 121163612
7-(2,5-difluorophenyl)-4-(4-ethylphenyl)sulfonyl-1,4-thiazepane
CID 90631992
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
7-(2-fluorophenyl)-4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepane
CID 90630429
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971

Frequently Asked Questions

What is the IUPAC name of (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane?
The IUPAC name of (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane (CID 124670926) is (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane.
What is the SMILES notation for (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane?
The canonical SMILES for (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCS[C@@H](c2ccccc2F)CC1.
What is the InChIKey of (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane?
The InChIKey is VRDOCSBBCGAPRW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19ClFNO2S2/c19-15-7-5-14(6-8-15)13-25(22,23)21-10-9-18(24-12-11-21)16-3-1-2-4-17(16)20/h1-8,18H,9-13H2/t18-/m1/s1.
What are the key properties of (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane?
(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane has a molecular weight of 399.94 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane is sourced from PubChem (CID 124670926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).