N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde

C29H28N2O2S — CID 169183032

IUPACN-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde
SMILESCNc1ccccc1Sc1ccccc1.O=CC1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C16H15NO2.C13H13NS/c18-11-13-7-4-10-17(13)16(19)15-9-3-6-12-5-1-2-8-14(12)15;1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11/h1-3,5-6,8-9,11,13H,4,7,10H2;2-10,14H,1H3
InChIKeyFAPUBLQIQCVFBM-UHFFFAOYSA-N
MW468.62 g/mol
LogP6.52
Rot. Bonds5

About N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde

N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde (PubChem CID 169183032) has the molecular formula C29H28N2O2S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound NameN-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde
PubChem CID169183032
Molecular FormulaC29H28N2O2S
Molecular Weight468.62 g/mol
Exact Mass468.19
IUPAC NameN-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde
SMILESCNc1ccccc1Sc1ccccc1.O=CC1CCCN1C(=O)c1cccc2ccccc12
InChIInChI=1S/C16H15NO2.C13H13NS/c18-11-13-7-4-10-17(13)16(19)15-9-3-6-12-5-1-2-8-14(12)15;1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11/h1-3,5-6,8-9,11,13H,4,7,10H2;2-10,14H,1H3
InChIKeyFAPUBLQIQCVFBM-UHFFFAOYSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-ethylnaphthalene-1-carboxamide;N-(2-phenylsulfanylphenyl)formamide
CID 176939034
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[2-(methylamino)phenyl]-(2-phenylpyrrolidin-1-yl)methanone
CID 61376485
(2R)-N-benzyl-1-[(2R)-1-(naphthalene-1-carbonyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049715
[2-(aminomethyl)-3-methylpiperidin-1-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 119597118
N'-hydroxy-1-(naphthalene-1-carbonyl)pyrrolidine-2-carboximidamide
CID 77036206
(3-methylpiperidin-1-yl)-naphthalen-1-ylmethanone
CID 4284306
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192
2-(2-formylpyrrolidine-1-carbonyl)indole-1-carboxylic acid
CID 22104492
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenylsulfanylphenyl)methanone
CID 119546478
2-(methylaminomethyl)-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 115316435

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde (CID 169183032) is N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde is CNc1ccccc1Sc1ccccc1.O=CC1CCCN1C(=O)c1cccc2ccccc12.
What is the InChIKey of N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde?
The InChIKey is FAPUBLQIQCVFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C13H13NS/c18-11-13-7-4-10-17(13)16(19)15-9-3-6-12-5-1-2-8-14(12)15;1-14-12-9-5-6-10-13(12)15-11-7-3-2-4-8-11/h1-3,5-6,8-9,11,13H,4,7,10H2;2-10,14H,1H3.
What are the key properties of N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde?
N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde has a molecular weight of 468.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-phenylsulfanylaniline;1-(naphthalene-1-carbonyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 169183032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).