3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide

C29H28N4O3S — CID 135173399

IUPAC3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H28N4O3S/c1-33(2)28(34)22-10-7-9-20(17-22)21-15-16-26(36-3)27(18-21)37-32-25-14-8-13-24(19-25)31-29(35)30-23-11-5-4-6-12-23/h4-19,32H,1-3H3,(H2,30,31,35)
InChIKeyDLZZDJLULNNWCB-UHFFFAOYSA-N
MW512.64 g/mol
LogP6.83
Rot. Bonds8

About 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide

3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide (PubChem CID 135173399) has the molecular formula C29H28N4O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide
PubChem CID135173399
Molecular FormulaC29H28N4O3S
Molecular Weight512.64 g/mol
Exact Mass512.19
IUPAC Name3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide
SMILESCOc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(NC(=O)Nc2ccccc2)c1
InChIInChI=1S/C29H28N4O3S/c1-33(2)28(34)22-10-7-9-20(17-22)21-15-16-26(36-3)27(18-21)37-32-25-14-8-13-24(19-25)31-29(35)30-23-11-5-4-6-12-23/h4-19,32H,1-3H3,(H2,30,31,35)
InChIKeyDLZZDJLULNNWCB-UHFFFAOYSA-N
XLogP6.83
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-methoxy-3-[3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]anilino]sulfanylphenyl]-N,N-dimethylbenzamide
CID 135173774
3-[4-methoxy-3-[[3-(methylamino)phenyl]sulfamoyl]phenyl]-N,N-dimethylbenzamide
CID 135173375
N,N-dimethyl-3-[(4-phenylbenzoyl)amino]benzamide
CID 17231735
3,4,5-trimethoxy-N-[[3-[(4-phenylphenyl)carbamoylamino]phenyl]carbamoyl]benzamide
CID 58506935
3-[[5-[3-(benzylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfanylamino]-3-phenylpropanoic acid
CID 142000263
N,N-dimethyl-3-[(2-propan-2-yloxyphenyl)carbamoylamino]benzamide
CID 48775537
2-[2-[3-(dimethylcarbamoyl)anilino]-2-oxoethoxy]-3-methoxy-N,N-dimethylbenzamide
CID 55863991
4-methoxy-N,N-dimethyl-3-phenylbenzamide
CID 49375903
3-[3-[(1S)-1-iodoethyl]sulfonyl-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 145204144
N-[2-[3-[[5-[3-(dimethylcarbamoyl)phenyl]-2-methoxyphenyl]sulfonylamino]anilino]ethyl]-2-methoxy-N-methylbenzamide
CID 122610507
3-(2-methoxyethylcarbamoylamino)-N,N-dimethylbenzamide
CID 47201886
N,N-dimethyl-3-(4-methylphenyl)benzamide
CID 121373381

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide (CID 135173399) is 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide is COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1SNc1cccc(NC(=O)Nc2ccccc2)c1.
What is the InChIKey of 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
The InChIKey is DLZZDJLULNNWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3S/c1-33(2)28(34)22-10-7-9-20(17-22)21-15-16-26(36-3)27(18-21)37-32-25-14-8-13-24(19-25)31-29(35)30-23-11-5-4-6-12-23/h4-19,32H,1-3H3,(H2,30,31,35).
What are the key properties of 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide?
3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide has a molecular weight of 512.64 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-[3-(phenylcarbamoylamino)anilino]sulfanylphenyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 135173399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).