N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide

C23H31FN2O2S — CID 68950382

IUPACN-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCC(CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2O2S/c1-18(16-19-8-4-2-3-5-9-19)25-17-20-10-6-7-11-23(20)26-29(27,28)22-14-12-21(24)13-15-22/h6-7,10-15,18-19,25-26H,2-5,8-9,16-17H2,1H3
InChIKeyCCRDXLAIEFXRMO-UHFFFAOYSA-N
MW418.58 g/mol
LogP5.47
Rot. Bonds8

About N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide

N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide (PubChem CID 68950382) has the molecular formula C23H31FN2O2S and a molecular weight of 418.58 g/mol. Its IUPAC name is N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide
PubChem CID68950382
Molecular FormulaC23H31FN2O2S
Molecular Weight418.58 g/mol
Exact Mass418.21
IUPAC NameN-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide
SMILESCC(CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2O2S/c1-18(16-19-8-4-2-3-5-9-19)25-17-20-10-6-7-11-23(20)26-29(27,28)22-14-12-21(24)13-15-22/h6-7,10-15,18-19,25-26H,2-5,8-9,16-17H2,1H3
InChIKeyCCRDXLAIEFXRMO-UHFFFAOYSA-N
XLogP5.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide (CID 68950382) is N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide is CC(CC1CCCCCC1)NCc1ccccc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is CCRDXLAIEFXRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O2S/c1-18(16-19-8-4-2-3-5-9-19)25-17-20-10-6-7-11-23(20)26-29(27,28)22-14-12-21(24)13-15-22/h6-7,10-15,18-19,25-26H,2-5,8-9,16-17H2,1H3.
What are the key properties of N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide?
N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 418.58 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-cycloheptylpropan-2-ylamino)methyl]phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 68950382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).