N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide

C28H33FN6O4S — CID 67261417

IUPACN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NS(=O)(=O)c3cn(C)cn3)cccc21
InChIInChI=1S/C28H33FN6O4S/c1-33-17-26(31-18-33)40(37,38)32-24-4-3-5-25-27(24)22(16-35(25)12-13-39-2)28(36)34-10-8-20(9-11-34)21-14-19(15-30)6-7-23(21)29/h3-7,14,16-18,20,32H,8-13,15,30H2,1-2H3
InChIKeyCJWQMRANOKVOOJ-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.44
Rot. Bonds9

About N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide

N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 67261417) has the molecular formula C28H33FN6O4S and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide
PubChem CID67261417
Molecular FormulaC28H33FN6O4S
Molecular Weight568.68 g/mol
Exact Mass568.23
IUPAC NameN-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NS(=O)(=O)c3cn(C)cn3)cccc21
InChIInChI=1S/C28H33FN6O4S/c1-33-17-26(31-18-33)40(37,38)32-24-4-3-5-25-27(24)22(16-35(25)12-13-39-2)28(36)34-10-8-20(9-11-34)21-14-19(15-30)6-7-23(21)29/h3-7,14,16-18,20,32H,8-13,15,30H2,1-2H3
InChIKeyCJWQMRANOKVOOJ-UHFFFAOYSA-N
XLogP3.44
TPSA124.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide (CID 67261417) is N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide is COCCn1cc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c2c(NS(=O)(=O)c3cn(C)cn3)cccc21.
What is the InChIKey of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is CJWQMRANOKVOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O4S/c1-33-17-26(31-18-33)40(37,38)32-24-4-3-5-25-27(24)22(16-35(25)12-13-39-2)28(36)34-10-8-20(9-11-34)21-14-19(15-30)6-7-23(21)29/h3-7,14,16-18,20,32H,8-13,15,30H2,1-2H3.
What are the key properties of N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide?
N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 568.68 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)indol-4-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 67261417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).