(2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride

C19H25Cl3N6O4S — CID 70281805

About (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride

(2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride (PubChem CID 70281805) has the molecular formula C19H25Cl3N6O4S and a molecular weight of 539.87 g/mol. Its IUPAC name is (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride
• PubChem CID: 70281805
• Molecular Formula: C19H25Cl3N6O4S
• Molecular Weight: 539.87 g/mol
• Exact Mass: 538.07
• IUPAC Name: (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride
• SMILES: Cl.NC(=O)[C@@H](CCCN=C(N)N)N(Cc1ccc(O)cc1)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1
• InChI: InChI=1S/C19H24Cl2N6O4S.ClH/c20-14-8-13(9-15(21)17(14)22)32(30,31)27(10-11-3-5-12(28)6-4-11)16(18(23)29)2-1-7-26-19(24)25;/h3-6,8-9,16,28H,1-2,7,10,22H2,(H2,23,29)(H4,24,25,26);1H/t16-;/m1./s1
• InChIKey: DBXPCQCHUDYOSH-PKLMIRHRSA-N
• XLogP: 1.80
• TPSA: 191.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.87
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride?

The IUPAC name of (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride (CID 70281805) is (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride.

What is the SMILES notation for (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride?

The canonical SMILES for (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride is Cl.NC(=O)[C@@H](CCCN=C(N)N)N(Cc1ccc(O)cc1)S(=O)(=O)c1cc(Cl)c(N)c(Cl)c1.

What is the InChIKey of (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride?

The InChIKey is DBXPCQCHUDYOSH-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H24Cl2N6O4S.ClH/c20-14-8-13(9-15(21)17(14)22)32(30,31)27(10-11-3-5-12(28)6-4-11)16(18(23)29)2-1-7-26-19(24)25;/h3-6,8-9,16,28H,1-2,7,10,22H2,(H2,23,29)(H4,24,25,26);1H/t16-;/m1./s1.

What are the key properties of (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride?

(2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride has a molecular weight of 539.87 g/mol, XLogP of 1.80, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-amino-3,5-dichlorophenyl)sulfonyl-[(4-hydroxyphenyl)methyl]amino]-5-(diaminomethylideneamino)pentanamide;hydrochloride is sourced from PubChem (CID 70281805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).