(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine

C15H16ClNO3S — CID 42278713

IUPAC(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](NCc2ccc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)15-5-4-14(20-15)9-17-13-6-7-21(18,19)10-13/h1-5,8,13,17H,6-7,9-10H2/t13-/m1/s1
InChIKeyKHAYKTBMQXCZQT-CYBMUJFWSA-N
MW325.82 g/mol
LogP2.88
Rot. Bonds4

About (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine

(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 42278713) has the molecular formula C15H16ClNO3S and a molecular weight of 325.82 g/mol. Its IUPAC name is (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID42278713
Molecular FormulaC15H16ClNO3S
Molecular Weight325.82 g/mol
Exact Mass325.05
IUPAC Name(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CC[C@@H](NCc2ccc(-c3cccc(Cl)c3)o2)C1
InChIInChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)15-5-4-14(20-15)9-17-13-6-7-21(18,19)10-13/h1-5,8,13,17H,6-7,9-10H2/t13-/m1/s1
InChIKeyKHAYKTBMQXCZQT-CYBMUJFWSA-N
XLogP2.88
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1,1-dioxo-N-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]thiolan-3-amine
CID 42279062
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]cycloheptanamine;hydrochloride
CID 17332202
(3S)-N-[(3-chlorophenyl)methyl]-1,1-dioxothiolan-3-amine
CID 40618468
N-[(5-chlorofuran-2-yl)methyl]-1,1-dioxothian-3-amine
CID 63922314
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34258996
1-[5-(3-chlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]methanimine
CID 34306091
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 35043516
1-[(3-chlorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)urea
CID 47133469
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]furan-2-carboxamide
CID 41057775
(E)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 40944831
[5-(3-chlorophenyl)furan-2-yl]methyl-cyclopentylazanium
CID 8622800
N-[[5-(3-chlorophenyl)furan-2-yl]methyl]adamantan-1-amine
CID 4723694

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine (CID 42278713) is (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CC[C@@H](NCc2ccc(-c3cccc(Cl)c3)o2)C1.
What is the InChIKey of (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is KHAYKTBMQXCZQT-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16ClNO3S/c16-12-3-1-2-11(8-12)15-5-4-14(20-15)9-17-13-6-7-21(18,19)10-13/h1-5,8,13,17H,6-7,9-10H2/t13-/m1/s1.
What are the key properties of (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine?
(3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 325.82 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 42278713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).