(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide

C20H31FN3O3S+ — CID 8512708

IUPAC(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22(2)17-8-4-3-5-9-17)23-12-14-24(15-13-23)28(26,27)19-11-7-6-10-18(19)21/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyZPBYDEIGCCTIAT-INIZCTEOSA-O
MW412.55 g/mol
LogP0.89
Rot. Bonds5

About (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide

(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide (PubChem CID 8512708) has the molecular formula C20H31FN3O3S+ and a molecular weight of 412.55 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
PubChem CID8512708
Molecular FormulaC20H31FN3O3S+
Molecular Weight412.55 g/mol
Exact Mass412.21
IUPAC Name(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O3S/c1-16(20(25)22(2)17-8-4-3-5-9-17)23-12-14-24(15-13-23)28(26,27)19-11-7-6-10-18(19)21/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3/p+1/t16-/m0/s1
InChIKeyZPBYDEIGCCTIAT-INIZCTEOSA-O
XLogP0.89
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.55
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27670600
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
(2S)-1-(azepan-1-yl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 9493522
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8749217
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8746180
(2S)-N-ethyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 8690036
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
(2R)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493086
(2S)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493089

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide (CID 8512708) is (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide is C[C@@H](C(=O)N(C)C1CCCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The InChIKey is ZPBYDEIGCCTIAT-INIZCTEOSA-O. The full InChI is InChI=1S/C20H30FN3O3S/c1-16(20(25)22(2)17-8-4-3-5-9-17)23-12-14-24(15-13-23)28(26,27)19-11-7-6-10-18(19)21/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3/p+1/t16-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide has a molecular weight of 412.55 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 8512708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).