(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C29H24Cl2N4O5S — CID 10232620

IUPAC(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24Cl2N4O5S/c30-23-7-4-8-24(31)26(23)27(36)33-19-11-9-18(10-12-19)17-25(28(37)38)35-29(32)34-20-13-15-22(16-14-20)41(39,40)21-5-2-1-3-6-21/h1-16,25H,17H2,(H,33,36)(H,37,38)(H3,32,34,35)/t25-/m0/s1
InChIKeyJZFNHMRNTYOHDX-VWLOTQADSA-N
MW611.51 g/mol
LogP5.50
Rot. Bonds9

About (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10232620) has the molecular formula C29H24Cl2N4O5S and a molecular weight of 611.51 g/mol. Its IUPAC name is (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10232620
Molecular FormulaC29H24Cl2N4O5S
Molecular Weight611.51 g/mol
Exact Mass610.08
IUPAC Name(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESN/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H24Cl2N4O5S/c30-23-7-4-8-24(31)26(23)27(36)33-19-11-9-18(10-12-19)17-25(28(37)38)35-29(32)34-20-13-15-22(16-14-20)41(39,40)21-5-2-1-3-6-21/h1-16,25H,17H2,(H,33,36)(H,37,38)(H3,32,34,35)/t25-/m0/s1
InChIKeyJZFNHMRNTYOHDX-VWLOTQADSA-N
XLogP5.50
TPSA150.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10232620) is (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is N/C(=N\[C@@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O)Nc1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is JZFNHMRNTYOHDX-VWLOTQADSA-N. The full InChI is InChI=1S/C29H24Cl2N4O5S/c30-23-7-4-8-24(31)26(23)27(36)33-19-11-9-18(10-12-19)17-25(28(37)38)35-29(32)34-20-13-15-22(16-14-20)41(39,40)21-5-2-1-3-6-21/h1-16,25H,17H2,(H,33,36)(H,37,38)(H3,32,34,35)/t25-/m0/s1.
What are the key properties of (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 611.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[amino-[4-(benzenesulfonyl)anilino]methylidene]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10232620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).