(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

C18H30N3O3S+ — CID 9391020

IUPAC(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-14-9-10-16(25(23,24)20(3)4)13-17(14)19-18(22)15(2)21-11-7-5-6-8-12-21/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22)/p+1/t15-/m0/s1
InChIKeyFTXLKNDNVVSUDG-HNNXBMFYSA-O
MW368.52 g/mol
LogP1.03
Rot. Bonds5

About (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide

(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (PubChem CID 9391020) has the molecular formula C18H30N3O3S+ and a molecular weight of 368.52 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
PubChem CID9391020
Molecular FormulaC18H30N3O3S+
Molecular Weight368.52 g/mol
Exact Mass368.20
IUPAC Name(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
SMILESCc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1
InChIInChI=1S/C18H29N3O3S/c1-14-9-10-16(25(23,24)20(3)4)13-17(14)19-18(22)15(2)21-11-7-5-6-8-12-21/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22)/p+1/t15-/m0/s1
InChIKeyFTXLKNDNVVSUDG-HNNXBMFYSA-O
XLogP1.03
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(methylamino)propanamide
CID 60638627
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methylbutanamide
CID 61258908
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] cyclohexanecarboxylate
CID 7859718
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-methylpentanamide
CID 75981195
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 47088877
(2R)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 52501367
(2S)-2-amino-N-[5-(dimethylsulfamoyl)-2-methylphenyl]pentanamide
CID 107569318
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
[(2S)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825203
[(2R)-1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 3-methylthiophene-2-carboxylate
CID 7825202
2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 167781077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The IUPAC name of (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide (CID 9391020) is (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The canonical SMILES for (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[NH+]1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
The InChIKey is FTXLKNDNVVSUDG-HNNXBMFYSA-O. The full InChI is InChI=1S/C18H29N3O3S/c1-14-9-10-16(25(23,24)20(3)4)13-17(14)19-18(22)15(2)21-11-7-5-6-8-12-21/h9-10,13,15H,5-8,11-12H2,1-4H3,(H,19,22)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide?
(2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide has a molecular weight of 368.52 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-ium-1-yl)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide is sourced from PubChem (CID 9391020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).