2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine

C16H14BrN5O2S — CID 155525674

IUPAC2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H14BrN5O2S/c17-12-6-7-15-14(8-12)11(9-20-21-16(18)19)10-22(15)25(23,24)13-4-2-1-3-5-13/h1-10H,(H4,18,19,21)/b20-9-
InChIKeyMWXWYDNTQMHVPW-UKWGHVSLSA-N
MW420.29 g/mol
LogP2.25
Rot. Bonds4

About 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine

2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine (PubChem CID 155525674) has the molecular formula C16H14BrN5O2S and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine
PubChem CID155525674
Molecular FormulaC16H14BrN5O2S
Molecular Weight420.29 g/mol
Exact Mass419.01
IUPAC Name2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine
SMILESNC(N)=N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12
InChIInChI=1S/C16H14BrN5O2S/c17-12-6-7-15-14(8-12)11(9-20-21-16(18)19)10-22(15)25(23,24)13-4-2-1-3-5-13/h1-10H,(H4,18,19,21)/b20-9-
InChIKeyMWXWYDNTQMHVPW-UKWGHVSLSA-N
XLogP2.25
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine?
The IUPAC name of 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine (CID 155525674) is 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine is NC(N)=N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccc(Br)cc12.
What is the InChIKey of 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine?
The InChIKey is MWXWYDNTQMHVPW-UKWGHVSLSA-N. The full InChI is InChI=1S/C16H14BrN5O2S/c17-12-6-7-15-14(8-12)11(9-20-21-16(18)19)10-22(15)25(23,24)13-4-2-1-3-5-13/h1-10H,(H4,18,19,21)/b20-9-.
What are the key properties of 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine?
2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine has a molecular weight of 420.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[1-(benzenesulfonyl)-5-bromoindol-3-yl]methylideneamino]guanidine is sourced from PubChem (CID 155525674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).