2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide

C33H40ClN3O5S — CID 44569217

IUPAC2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide
SMILESCCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1
InChIInChI=1S/C33H40ClN3O5S/c1-4-5-6-7-8-9-10-11-21-35-31(38)23-13-12-14-26(22-23)43-25-17-15-24(16-18-25)36-33(40)37-32(39)27-19-20-28(41-2)30(42-3)29(27)34/h12-20,22H,4-11,21H2,1-3H3,(H,35,38)(H2,36,37,39,40)
InChIKeyTXMSTQMORLZENZ-UHFFFAOYSA-N
MW626.22 g/mol
LogP8.34
Rot. Bonds16

About 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide

2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide (PubChem CID 44569217) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide
PubChem CID44569217
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC Name2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide
SMILESCCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1
InChIInChI=1S/C33H40ClN3O5S/c1-4-5-6-7-8-9-10-11-21-35-31(38)23-13-12-14-26(22-23)43-25-17-15-24(16-18-25)36-33(40)37-32(39)27-19-20-28(41-2)30(42-3)29(27)34/h12-20,22H,4-11,21H2,1-3H3,(H,35,38)(H2,36,37,39,40)
InChIKeyTXMSTQMORLZENZ-UHFFFAOYSA-N
XLogP8.34
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 58.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
3,4-dimethoxy-N-octadecylbenzamide
CID 20530777
3-methoxy-N-tridecylbenzamide
CID 139819898
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
N-[4-(butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17195208
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403
N-decyl-3-sulfanylbenzamide
CID 107032454
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
5-(hexylcarbamoyl)-2-methoxybenzenesulfonyl chloride
CID 65397075
N-hexyl-4-hydroxy-3-methoxybenzamide
CID 177108145
3-bromo-4-methoxy-N-pentylbenzamide
CID 60660286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide?
The IUPAC name of 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide (CID 44569217) is 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide?
The canonical SMILES for 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide is CCCCCCCCCCNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccc(OC)c(OC)c3Cl)cc2)c1.
What is the InChIKey of 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide?
The InChIKey is TXMSTQMORLZENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-4-5-6-7-8-9-10-11-21-35-31(38)23-13-12-14-26(22-23)43-25-17-15-24(16-18-25)36-33(40)37-32(39)27-19-20-28(41-2)30(42-3)29(27)34/h12-20,22H,4-11,21H2,1-3H3,(H,35,38)(H2,36,37,39,40).
What are the key properties of 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide?
2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide has a molecular weight of 626.22 g/mol, XLogP of 8.34, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[3-(decylcarbamoyl)phenyl]sulfanylphenyl]carbamoyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 44569217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).