2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine

C21H22ClN5O4S — CID 22394664

IUPAC2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2c3c(c4cc(Cl)ccc42)/C(=N/N=C(N)N)CCC3)cc1OC
InChIInChI=1S/C21H22ClN5O4S/c1-30-18-9-7-13(11-19(18)31-2)32(28,29)27-16-8-6-12(22)10-14(16)20-15(25-26-21(23)24)4-3-5-17(20)27/h6-11H,3-5H2,1-2H3,(H4,23,24,26)/b25-15+
InChIKeyPEMJWVYLARASAA-MFKUBSTISA-N
MW475.96 g/mol
LogP2.86
Rot. Bonds5

About 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine

2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine (PubChem CID 22394664) has the molecular formula C21H22ClN5O4S and a molecular weight of 475.96 g/mol. Its IUPAC name is 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
PubChem CID22394664
Molecular FormulaC21H22ClN5O4S
Molecular Weight475.96 g/mol
Exact Mass475.11
IUPAC Name2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine
SMILESCOc1ccc(S(=O)(=O)n2c3c(c4cc(Cl)ccc42)/C(=N/N=C(N)N)CCC3)cc1OC
InChIInChI=1S/C21H22ClN5O4S/c1-30-18-9-7-13(11-19(18)31-2)32(28,29)27-16-8-6-12(22)10-14(16)20-15(25-26-21(23)24)4-3-5-17(20)27/h6-11H,3-5H2,1-2H3,(H4,23,24,26)/b25-15+
InChIKeyPEMJWVYLARASAA-MFKUBSTISA-N
XLogP2.86
TPSA134.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The IUPAC name of 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine (CID 22394664) is 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine.
What is the SMILES notation for 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The canonical SMILES for 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine is COc1ccc(S(=O)(=O)n2c3c(c4cc(Cl)ccc42)/C(=N/N=C(N)N)CCC3)cc1OC.
What is the InChIKey of 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
The InChIKey is PEMJWVYLARASAA-MFKUBSTISA-N. The full InChI is InChI=1S/C21H22ClN5O4S/c1-30-18-9-7-13(11-19(18)31-2)32(28,29)27-16-8-6-12(22)10-14(16)20-15(25-26-21(23)24)4-3-5-17(20)27/h6-11H,3-5H2,1-2H3,(H4,23,24,26)/b25-15+.
What are the key properties of 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine?
2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine has a molecular weight of 475.96 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[6-chloro-9-(3,4-dimethoxyphenyl)sulfonyl-2,3-dihydro-1H-carbazol-4-ylidene]amino]guanidine is sourced from PubChem (CID 22394664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).