3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

C18H20ClN3O4S — CID 9069189

IUPAC3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C18H20ClN3O4S/c1-12-6-7-15(11-17(12)19)22-21-13(2)14-4-3-5-16(10-14)27(25,26)20-9-8-18(23)24/h3-7,10-11,20,22H,8-9H2,1-2H3,(H,23,24)/b21-13-
InChIKeyDAPOKEQYZNPYDU-BKUYFWCQSA-N
MW409.90 g/mol
LogP3.24
Rot. Bonds8

About 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid

3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (PubChem CID 9069189) has the molecular formula C18H20ClN3O4S and a molecular weight of 409.90 g/mol. Its IUPAC name is 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
PubChem CID9069189
Molecular FormulaC18H20ClN3O4S
Molecular Weight409.90 g/mol
Exact Mass409.09
IUPAC Name3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
SMILESC/C(=N/Nc1ccc(C)c(Cl)c1)c1cccc(S(=O)(=O)NCCC(=O)O)c1
InChIInChI=1S/C18H20ClN3O4S/c1-12-6-7-15(11-17(12)19)22-21-13(2)14-4-3-5-16(10-14)27(25,26)20-9-8-18(23)24/h3-7,10-11,20,22H,8-9H2,1-2H3,(H,23,24)/b21-13-
InChIKeyDAPOKEQYZNPYDU-BKUYFWCQSA-N
XLogP3.24
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[3-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid
CID 9069723
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CID 43093020
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CID 3415921
3-[(3-bromo-4-chlorophenyl)sulfonylamino]propanoic acid
CID 106605107
3-[(3-acetylphenyl)sulfonylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
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3-chloro-4-methyl-N-[(Z)-1-(4-piperazin-1-ylsulfonylphenyl)ethylideneamino]aniline
CID 9069268

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid (CID 9069189) is 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is C/C(=N/Nc1ccc(C)c(Cl)c1)c1cccc(S(=O)(=O)NCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is DAPOKEQYZNPYDU-BKUYFWCQSA-N. The full InChI is InChI=1S/C18H20ClN3O4S/c1-12-6-7-15(11-17(12)19)22-21-13(2)14-4-3-5-16(10-14)27(25,26)20-9-8-18(23)24/h3-7,10-11,20,22H,8-9H2,1-2H3,(H,23,24)/b21-13-.
What are the key properties of 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid?
3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 409.90 g/mol, XLogP of 3.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(Z)-N-(3-chloro-4-methylanilino)-C-methylcarbonimidoyl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 9069189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).