N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

C25H19BrN2O2S — CID 18908206

IUPACN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O2S/c26-20-10-12-21(13-11-20)27-24(29)16-31-23-7-3-6-22(15-23)28-25(30)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2,(H,27,29)(H,28,30)
InChIKeyUFSVXBXAVSQHRA-UHFFFAOYSA-N
MW491.41 g/mol
LogP6.59
Rot. Bonds6

About N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908206) has the molecular formula C25H19BrN2O2S and a molecular weight of 491.41 g/mol. Its IUPAC name is N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
PubChem CID18908206
Molecular FormulaC25H19BrN2O2S
Molecular Weight491.41 g/mol
Exact Mass490.04
IUPAC NameN-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
SMILESO=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1ccc(Br)cc1
InChIInChI=1S/C25H19BrN2O2S/c26-20-10-12-21(13-11-20)27-24(29)16-31-23-7-3-6-22(15-23)28-25(30)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2,(H,27,29)(H,28,30)
InChIKeyUFSVXBXAVSQHRA-UHFFFAOYSA-N
XLogP6.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908205
N-[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908218
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
methyl 2-[3-(naphthalene-2-carbonylamino)phenyl]sulfanylacetate
CID 19318440
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908350
N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299278
N-[3-[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299275
N-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19712249
N-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908238
N-[3-(2-anilino-2-oxoethyl)sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902730
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906826

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908206) is N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(CSc1cccc(NC(=O)c2ccc3ccccc3c2)c1)Nc1ccc(Br)cc1.
What is the InChIKey of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
The InChIKey is UFSVXBXAVSQHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BrN2O2S/c26-20-10-12-21(13-11-20)27-24(29)16-31-23-7-3-6-22(15-23)28-25(30)19-9-8-17-4-1-2-5-18(17)14-19/h1-15H,16H2,(H,27,29)(H,28,30).
What are the key properties of N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide?
N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 6.59, 6 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-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).