1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole

C27H32FN5O4S2 — CID 163299259

IUPAC1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole
SMILESCN(C)S(=O)(=O)NCCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H32FN5O4S2/c1-31(2)39(36,37)30-17-8-9-18-32(19-22-11-10-16-29-27(22)28)20-23-21-33(26-15-7-6-14-25(23)26)38(34,35)24-12-4-3-5-13-24/h3-7,10-16,21,30H,8-9,17-20H2,1-2H3
InChIKeyVRXPUTBWRJTART-UHFFFAOYSA-N
MW573.72 g/mol
LogP3.59
Rot. Bonds13

About 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole

1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole (PubChem CID 163299259) has the molecular formula C27H32FN5O4S2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole
PubChem CID163299259
Molecular FormulaC27H32FN5O4S2
Molecular Weight573.72 g/mol
Exact Mass573.19
IUPAC Name1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole
SMILESCN(C)S(=O)(=O)NCCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C27H32FN5O4S2/c1-31(2)39(36,37)30-17-8-9-18-32(19-22-11-10-16-29-27(22)28)20-23-21-33(26-15-7-6-14-25(23)26)38(34,35)24-12-4-3-5-13-24/h3-7,10-16,21,30H,8-9,17-20H2,1-2H3
InChIKeyVRXPUTBWRJTART-UHFFFAOYSA-N
XLogP3.59
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole (CID 163299259) is 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole is CN(C)S(=O)(=O)NCCCCN(Cc1cccnc1F)Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole?
The InChIKey is VRXPUTBWRJTART-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S2/c1-31(2)39(36,37)30-17-8-9-18-32(19-22-11-10-16-29-27(22)28)20-23-21-33(26-15-7-6-14-25(23)26)38(34,35)24-12-4-3-5-13-24/h3-7,10-16,21,30H,8-9,17-20H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole?
1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole has a molecular weight of 573.72 g/mol, XLogP of 3.59, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[[4-(dimethylsulfamoylamino)butyl-[(2-fluoro-3-pyridinyl)methyl]amino]methyl]indole is sourced from PubChem (CID 163299259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).