N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide

C25H29FN4O3S — CID 56944382

IUPACN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide
SMILESCn1ccc2ccc(S(=O)(=O)NCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc21
InChIInChI=1S/C25H29FN4O3S/c1-29-13-8-18-4-6-21(17-23(18)29)34(31,32)27-11-2-3-12-30-14-9-19(10-15-30)25-22-7-5-20(26)16-24(22)33-28-25/h4-8,13,16-17,19,27H,2-3,9-12,14-15H2,1H3
InChIKeyVKVQEOLSSGPMEP-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.40
Rot. Bonds8

About N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide

N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide (PubChem CID 56944382) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide
PubChem CID56944382
Molecular FormulaC25H29FN4O3S
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide
SMILESCn1ccc2ccc(S(=O)(=O)NCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc21
InChIInChI=1S/C25H29FN4O3S/c1-29-13-8-18-4-6-21(17-23(18)29)34(31,32)27-11-2-3-12-30-14-9-19(10-15-30)25-22-7-5-20(26)16-24(22)33-28-25/h4-8,13,16-17,19,27H,2-3,9-12,14-15H2,1H3
InChIKeyVKVQEOLSSGPMEP-UHFFFAOYSA-N
XLogP4.40
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide?
The IUPAC name of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide (CID 56944382) is N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide.
What is the SMILES notation for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide?
The canonical SMILES for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide is Cn1ccc2ccc(S(=O)(=O)NCCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc21.
What is the InChIKey of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide?
The InChIKey is VKVQEOLSSGPMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-29-13-8-18-4-6-21(17-23(18)29)34(31,32)27-11-2-3-12-30-14-9-19(10-15-30)25-22-7-5-20(26)16-24(22)33-28-25/h4-8,13,16-17,19,27H,2-3,9-12,14-15H2,1H3.
What are the key properties of N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide?
N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide has a molecular weight of 484.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]-1-methylindole-6-sulfonamide is sourced from PubChem (CID 56944382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).