[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium

C21H34N3O4S+ — CID 11939442

IUPAC[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H33N3O4S/c1-15-6-4-9-20(16(15)2)22-17(3)21(25)23-18-7-5-8-19(14-18)29(26,27)24-10-12-28-13-11-24/h5,7-8,14-17,20,22H,4,6,9-13H2,1-3H3,(H,23,25)/p+1/t15-,16+,17-,20+/m0/s1
InChIKeyZOQRLZAOPNTIJR-PFRQMTDMSA-O
MW424.59 g/mol
LogP1.42
Rot. Bonds6

About [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium

[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium (PubChem CID 11939442) has the molecular formula C21H34N3O4S+ and a molecular weight of 424.59 g/mol. Its IUPAC name is [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium
PubChem CID11939442
Molecular FormulaC21H34N3O4S+
Molecular Weight424.59 g/mol
Exact Mass424.23
IUPAC Name[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C21H33N3O4S/c1-15-6-4-9-20(16(15)2)22-17(3)21(25)23-18-7-5-8-19(14-18)29(26,27)24-10-12-28-13-11-24/h5,7-8,14-17,20,22H,4,6,9-13H2,1-3H3,(H,23,25)/p+1/t15-,16+,17-,20+/m0/s1
InChIKeyZOQRLZAOPNTIJR-PFRQMTDMSA-O
XLogP1.42
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium with MolForge

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Related Compounds

2-amino-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 119262356
(2S)-2-cyclopentylsulfanyl-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 7395631
2-methyl-N-(3-morpholin-4-ylsulfonylphenyl)cyclopropane-1-carboxamide
CID 17070424
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 25437860
2-amino-N-(3-morpholin-4-ylsulfonylphenyl)pentanamide
CID 119262364
(2S)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 55937981
(2R)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
CID 8863476
1-O-methyl 4-O-[1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] benzene-1,4-dicarboxylate
CID 42985084
N-[3-methyl-1-(3-morpholin-4-ylsulfonylanilino)-1-oxobutan-2-yl]benzamide
CID 4852294
N-(3-morpholin-4-ylsulfonylphenyl)-2-[3-(trifluoromethyl)anilino]propanamide
CID 4883284
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 42956356
N-(3-morpholin-4-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 7759072

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium (CID 11939442) is [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium is C[C@@H]1[C@@H](C)CCC[C@H]1[NH2+][C@@H](C)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is ZOQRLZAOPNTIJR-PFRQMTDMSA-O. The full InChI is InChI=1S/C21H33N3O4S/c1-15-6-4-9-20(16(15)2)22-17(3)21(25)23-18-7-5-8-19(14-18)29(26,27)24-10-12-28-13-11-24/h5,7-8,14-17,20,22H,4,6,9-13H2,1-3H3,(H,23,25)/p+1/t15-,16+,17-,20+/m0/s1.
What are the key properties of [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium?
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 424.59 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(3-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 11939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).