1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene

C21H19N2O3S- — CID 91143671

IUPAC1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene
SMILESNC(=O)c1cccc(CCN(c2ccc(-c3ccccc3)cc2)S(=O)[O-])c1
InChIInChI=1S/C21H20N2O3S/c22-21(24)19-8-4-5-16(15-19)13-14-23(27(25)26)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-12,15H,13-14H2,(H2,22,24)(H,25,26)/p-1
InChIKeyUPKWXXJVQVABRC-UHFFFAOYSA-M
MW379.46 g/mol
LogP3.30
Rot. Bonds7

About 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene

1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene (PubChem CID 91143671) has the molecular formula C21H19N2O3S- and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene.

Molecular Properties

Compound Name1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene
PubChem CID91143671
Molecular FormulaC21H19N2O3S-
Molecular Weight379.46 g/mol
Exact Mass379.11
IUPAC Name1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene
SMILESNC(=O)c1cccc(CCN(c2ccc(-c3ccccc3)cc2)S(=O)[O-])c1
InChIInChI=1S/C21H20N2O3S/c22-21(24)19-8-4-5-16(15-19)13-14-23(27(25)26)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-12,15H,13-14H2,(H2,22,24)(H,25,26)/p-1
InChIKeyUPKWXXJVQVABRC-UHFFFAOYSA-M
XLogP3.30
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(diethylamino)propyl]benzamide
CID 175291972
3-phenylbenzamide;(3-phenylphenyl)methanamine;dihydrochloride
CID 154810020
3-benzylbenzamide;hydrochloride
CID 159409318
2-[4-[2-phenylethyl(sulfinato)amino]phenyl]oxirane
CID 57044530
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
4-(3-carbamoylphenyl)benzoate
CID 86307207
methane;3-(3-oxopropyl)benzamide
CID 178062718
1-carboxy-3-[propyl(sulfinato)amino]benzene
CID 69305222
2-[N-[(3-carbamoylphenyl)methyl]anilino]acetic acid
CID 60838242
3-phenylbenzamide;phosphoric acid
CID 130454344
1-[4-[2-(3-carboxyphenyl)ethyl]-N-sulfinatoanilino]naphthalene
CID 68690941

Frequently Asked Questions

What is the IUPAC name of 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene?
The IUPAC name of 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene (CID 91143671) is 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene.
What is the SMILES notation for 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene?
The canonical SMILES for 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene is NC(=O)c1cccc(CCN(c2ccc(-c3ccccc3)cc2)S(=O)[O-])c1.
What is the InChIKey of 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene?
The InChIKey is UPKWXXJVQVABRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20N2O3S/c22-21(24)19-8-4-5-16(15-19)13-14-23(27(25)26)20-11-9-18(10-12-20)17-6-2-1-3-7-17/h1-12,15H,13-14H2,(H2,22,24)(H,25,26)/p-1.
What are the key properties of 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene?
1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene has a molecular weight of 379.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamoyl-3-[2-(4-phenyl-N-sulfinatoanilino)ethyl]benzene is sourced from PubChem (CID 91143671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).