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

C21H34N3O4S+ — CID 8746180

IUPAC(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-17(21(25)22(2)18-7-5-4-6-8-18)23-13-15-24(16-14-23)29(26,27)20-11-9-19(28-3)10-12-20/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m0/s1
InChIKeyBHSMPZISXFEBND-KRWDZBQOSA-O
MW424.59 g/mol
LogP0.76
Rot. Bonds6

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

(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide (PubChem CID 8746180) has the molecular formula C21H34N3O4S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
PubChem CID8746180
Molecular FormulaC21H34N3O4S+
Molecular Weight424.59 g/mol
Exact Mass424.23
IUPAC Name(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-17(21(25)22(2)18-7-5-4-6-8-18)23-13-15-24(16-14-23)29(26,27)20-11-9-19(28-3)10-12-20/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m0/s1
InChIKeyBHSMPZISXFEBND-KRWDZBQOSA-O
XLogP0.76
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclohexyl-N-methylpropanamide
CID 8512111
(2S)-N-cyclohexyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide
CID 8512708
(2R)-2-[4-(4-cyclohexylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8694803
(2S)-N-cyclohexyl-2-[(4-methoxyphenyl)sulfonylamino]-N-methylpropanamide
CID 34247715
N-cyclohexyl-N-ethyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8687308
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2R)-N-cyclohexyl-2-(4-methoxy-N-methylsulfonylanilino)-N-methylpropanamide
CID 99958114
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
(3S)-N-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 40919122
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493018
[1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] 1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxylate
CID 25162207
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-N,N-dimethylpropanamide
CID 8621312

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide (CID 8746180) is (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide is COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N(C)C3CCCCC3)CC2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
The InChIKey is BHSMPZISXFEBND-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H33N3O4S/c1-17(21(25)22(2)18-7-5-4-6-8-18)23-13-15-24(16-14-23)29(26,27)20-11-9-19(28-3)10-12-20/h9-12,17-18H,4-8,13-16H2,1-3H3/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide?
(2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide has a molecular weight of 424.59 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 8746180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).