2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide

C15H21N3O2S — CID 43767957

IUPAC2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
SMILESC#CCN1CCC(Nc2ccc(C)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-8-18-9-6-13(7-10-18)17-14-5-4-12(2)15(11-14)21(16,19)20/h1,4-5,11,13,17H,6-10H2,2H3,(H2,16,19,20)
InChIKeyOHOFMQUIAUNKJB-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.15
Rot. Bonds4

About 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide

2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide (PubChem CID 43767957) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
PubChem CID43767957
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide
SMILESC#CCN1CCC(Nc2ccc(C)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C15H21N3O2S/c1-3-8-18-9-6-13(7-10-18)17-14-5-4-12(2)15(11-14)21(16,19)20/h1,4-5,11,13,17H,6-10H2,2H3,(H2,16,19,20)
InChIKeyOHOFMQUIAUNKJB-UHFFFAOYSA-N
XLogP1.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclopentylamino)-2-methylbenzenesulfonamide
CID 28653417
N-(3-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755634
N-(3,4-dichlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43760832
2-methyl-5-(pyrrolidin-3-ylamino)benzenesulfonamide
CID 79724380
N-[4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenyl]acetamide
CID 43756950
2-methyl-5-(oxepan-4-ylamino)benzenesulfonamide
CID 65077103
methyl 2-chloro-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzoate
CID 43778965
N-(3-ethynylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43755521
N-(2,5-dichloro-4-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 104726156
N-(3-methoxy-2,4-dimethylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43789706
5-(cyclopentylamino)-N,2-dimethylbenzenesulfonamide
CID 43717500
N-(4,5-dimethoxy-2-methylphenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide (CID 43767957) is 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide is C#CCN1CCC(Nc2ccc(C)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide?
The InChIKey is OHOFMQUIAUNKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-8-18-9-6-13(7-10-18)17-14-5-4-12(2)15(11-14)21(16,19)20/h1,4-5,11,13,17H,6-10H2,2H3,(H2,16,19,20).
What are the key properties of 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide?
2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(1-prop-2-ynylpiperidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 43767957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).