N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide

C20H16BrNOS — CID 54597966

IUPACN-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide
SMILESO=C(N[C@H](Sc1ccccc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H16BrNOS/c21-17-13-11-16(12-14-17)20(24-18-9-5-2-6-10-18)22-19(23)15-7-3-1-4-8-15/h1-14,20H,(H,22,23)/t20-/m1/s1
InChIKeyLNCNYPCOWHTBDS-HXUWFJFHSA-N
MW398.33 g/mol
LogP5.67
Rot. Bonds5

About N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide

N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide (PubChem CID 54597966) has the molecular formula C20H16BrNOS and a molecular weight of 398.33 g/mol. Its IUPAC name is N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide
PubChem CID54597966
Molecular FormulaC20H16BrNOS
Molecular Weight398.33 g/mol
Exact Mass397.01
IUPAC NameN-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide
SMILESO=C(N[C@H](Sc1ccccc1)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C20H16BrNOS/c21-17-13-11-16(12-14-17)20(24-18-9-5-2-6-10-18)22-19(23)15-7-3-1-4-8-15/h1-14,20H,(H,22,23)/t20-/m1/s1
InChIKeyLNCNYPCOWHTBDS-HXUWFJFHSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide?
The IUPAC name of N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide (CID 54597966) is N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide.
What is the SMILES notation for N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide?
The canonical SMILES for N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide is O=C(N[C@H](Sc1ccccc1)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide?
The InChIKey is LNCNYPCOWHTBDS-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H16BrNOS/c21-17-13-11-16(12-14-17)20(24-18-9-5-2-6-10-18)22-19(23)15-7-3-1-4-8-15/h1-14,20H,(H,22,23)/t20-/m1/s1.
What are the key properties of N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide?
N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide has a molecular weight of 398.33 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-bromophenyl)-phenylsulfanylmethyl]benzamide is sourced from PubChem (CID 54597966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).