3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide

C17H25N5O3S — CID 123927090

IUPAC3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide
SMILES[H]/N=C(\N)C/C(=N\[H])C1CCCCN1C(=O)c1cc(C)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H25N5O3S/c1-11-6-7-14(21-26(2,24)25)12(9-11)17(23)22-8-4-3-5-15(22)13(18)10-16(19)20/h6-7,9,15,18,21H,3-5,8,10H2,1-2H3,(H3,19,20)/b18-13+
InChIKeyYBYMFUNVHFDDMN-QGOAFFKASA-N
MW379.49 g/mol
LogP1.71
Rot. Bonds6

About 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide

3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide (PubChem CID 123927090) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide.

Molecular Properties

Compound Name3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide
PubChem CID123927090
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide
SMILES[H]/N=C(\N)C/C(=N\[H])C1CCCCN1C(=O)c1cc(C)ccc1NS(C)(=O)=O
InChIInChI=1S/C17H25N5O3S/c1-11-6-7-14(21-26(2,24)25)12(9-11)17(23)22-8-4-3-5-15(22)13(18)10-16(19)20/h6-7,9,15,18,21H,3-5,8,10H2,1-2H3,(H3,19,20)/b18-13+
InChIKeyYBYMFUNVHFDDMN-QGOAFFKASA-N
XLogP1.71
TPSA140.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(aminomethyl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119422947
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxamide
CID 62508896
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995
[2-(hydroxymethyl)azepan-1-yl]-[5-methyl-2-(methylamino)phenyl]methanone
CID 116637955
N-[2-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 119621812
1-(2-fluoro-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 62514425
N-[2-[(2S)-2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029334
N-[2-[(2S)-2-(5,6-dimethyl-7-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029950
N-[2-(1,4-diazepane-1-carbonyl)-4-methylphenyl]methanesulfonamide
CID 119414359
[2-(ethylamino)-5-methylphenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 62510499
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904

Frequently Asked Questions

What is the IUPAC name of 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide?
The IUPAC name of 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide (CID 123927090) is 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide.
What is the SMILES notation for 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide?
The canonical SMILES for 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide is [H]/N=C(\N)C/C(=N\[H])C1CCCCN1C(=O)c1cc(C)ccc1NS(C)(=O)=O.
What is the InChIKey of 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide?
The InChIKey is YBYMFUNVHFDDMN-QGOAFFKASA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-11-6-7-14(21-26(2,24)25)12(9-11)17(23)22-8-4-3-5-15(22)13(18)10-16(19)20/h6-7,9,15,18,21H,3-5,8,10H2,1-2H3,(H3,19,20)/b18-13+.
What are the key properties of 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide?
3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide has a molecular weight of 379.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-3-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]propanimidamide is sourced from PubChem (CID 123927090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).