N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide

C19H24BrNO3S2 — CID 118647630

IUPACN-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cccc(Br)c1)c1csc(C2OCCO2)c1
InChIInChI=1S/C19H24BrNO3S2/c1-18(2,3)26(22)21-19(4,13-6-5-7-15(20)10-13)14-11-16(25-12-14)17-23-8-9-24-17/h5-7,10-12,17,21H,8-9H2,1-4H3/t19-,26?/m1/s1
InChIKeyTXQFOKOJGHKSAQ-ICCFGIFFSA-N
MW458.44 g/mol
LogP4.87
Rot. Bonds5

About N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 118647630) has the molecular formula C19H24BrNO3S2 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide
PubChem CID118647630
Molecular FormulaC19H24BrNO3S2
Molecular Weight458.44 g/mol
Exact Mass457.04
IUPAC NameN-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1cccc(Br)c1)c1csc(C2OCCO2)c1
InChIInChI=1S/C19H24BrNO3S2/c1-18(2,3)26(22)21-19(4,13-6-5-7-15(20)10-13)14-11-16(25-12-14)17-23-8-9-24-17/h5-7,10-12,17,21H,8-9H2,1-4H3/t19-,26?/m1/s1
InChIKeyTXQFOKOJGHKSAQ-ICCFGIFFSA-N
XLogP4.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide (CID 118647630) is N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1cccc(Br)c1)c1csc(C2OCCO2)c1.
What is the InChIKey of N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is TXQFOKOJGHKSAQ-ICCFGIFFSA-N. The full InChI is InChI=1S/C19H24BrNO3S2/c1-18(2,3)26(22)21-19(4,13-6-5-7-15(20)10-13)14-11-16(25-12-14)17-23-8-9-24-17/h5-7,10-12,17,21H,8-9H2,1-4H3/t19-,26?/m1/s1.
What are the key properties of N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 458.44 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-bromophenyl)-1-[5-(1,3-dioxolan-2-yl)thiophen-3-yl]ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118647630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).