N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

C31H23BrN2O2S — CID 18908350

IUPACN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C31H23BrN2O2S/c32-25-15-17-26(18-16-25)33-31(36)29(22-8-2-1-3-9-22)37-28-12-6-11-27(20-28)34-30(35)24-14-13-21-7-4-5-10-23(21)19-24/h1-20,29H,(H,33,36)(H,34,35)
InChIKeyUJFOSUCPTLQKEZ-UHFFFAOYSA-N
MW567.51 g/mol
LogP8.33
Rot. Bonds7

About N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908350) has the molecular formula C31H23BrN2O2S and a molecular weight of 567.51 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID18908350
Molecular FormulaC31H23BrN2O2S
Molecular Weight567.51 g/mol
Exact Mass566.07
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc2ccccc2c1
InChIInChI=1S/C31H23BrN2O2S/c32-25-15-17-26(18-16-25)33-31(36)29(22-8-2-1-3-9-22)37-28-12-6-11-27(20-28)34-30(35)24-14-13-21-7-4-5-10-23(21)19-24/h1-20,29H,(H,33,36)(H,34,35)
InChIKeyUJFOSUCPTLQKEZ-UHFFFAOYSA-N
XLogP8.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.51
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908363
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903454
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-[3-[2-(naphthalen-1-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908381
3-methoxy-N-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903484
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908206
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-naphthalen-2-yl-2-phenylacetamide
CID 19317365
N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 21168462
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 18902302
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[3-[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908164

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908350) is N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)c1)c1ccc2ccccc2c1.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is UJFOSUCPTLQKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BrN2O2S/c32-25-15-17-26(18-16-25)33-31(36)29(22-8-2-1-3-9-22)37-28-12-6-11-27(20-28)34-30(35)24-14-13-21-7-4-5-10-23(21)19-24/h1-20,29H,(H,33,36)(H,34,35).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 567.51 g/mol, XLogP of 8.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).