(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

C20H31FN3O3S+ — CID 7885810

IUPAC(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyUKMVDWODKSTKRH-INIZCTEOSA-O
MW412.55 g/mol
LogP0.80
Rot. Bonds6

About (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide

(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 7885810) has the molecular formula C20H31FN3O3S+ and a molecular weight of 412.55 g/mol. Its IUPAC name is (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID7885810
Molecular FormulaC20H31FN3O3S+
Molecular Weight412.55 g/mol
Exact Mass412.21
IUPAC Name(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyUKMVDWODKSTKRH-INIZCTEOSA-O
XLogP0.80
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
CID 2565316
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8512708
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2S)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8512698
N-(cyclohexylmethyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 46801273
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 55420117
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide (CID 7885810) is (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NCC1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is UKMVDWODKSTKRH-INIZCTEOSA-O. The full InChI is InChI=1S/C20H30FN3O3S/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)28(26,27)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 412.55 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 7885810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).