N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide

C29H37N3O3S — CID 67851355

IUPACN-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C)c(CC3CCCN(N)C3c3ccccc3)c2)cc1
InChIInChI=1S/C29H37N3O3S/c1-21(2)35-28-17-14-26(31(4)36(33,34)27-15-12-22(3)13-16-27)20-25(28)19-24-11-8-18-32(30)29(24)23-9-6-5-7-10-23/h5-7,9-10,12-17,20-21,24,29H,8,11,18-19,30H2,1-4H3
InChIKeyDIBAGWWIXQGQMW-UHFFFAOYSA-N
MW507.70 g/mol
LogP5.48
Rot. Bonds8

About N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide

N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 67851355) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID67851355
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC NameN-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C)c(CC3CCCN(N)C3c3ccccc3)c2)cc1
InChIInChI=1S/C29H37N3O3S/c1-21(2)35-28-17-14-26(31(4)36(33,34)27-15-12-22(3)13-16-27)20-25(28)19-24-11-8-18-32(30)29(24)23-9-6-5-7-10-23/h5-7,9-10,12-17,20-21,24,29H,8,11,18-19,30H2,1-4H3
InChIKeyDIBAGWWIXQGQMW-UHFFFAOYSA-N
XLogP5.48
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-3-[(2-methoxy-5-methylsulfonylphenyl)methyl]-2-phenylpiperidin-1-amine
CID 70200187
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-N,N,2,4-tetramethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 67584556
1,1,1-trifluoro-N-methyl-N-[3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]-4-propan-2-yloxyphenyl]methanesulfonamide
CID 54231635
benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 87801564
(2R,3R)-3-[(5-chloro-2-methoxyphenyl)methyl]-2-(3-fluorophenyl)piperidin-1-amine
CID 174272241
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
CID 125043302
N-(3-chloro-4-methoxyphenyl)-N,4-dimethylbenzenesulfonamide
CID 99629001
N-(1-cyclopropylethyl)-N-methyl-2-[4-[methyl-(4-methylphenyl)sulfonylamino]phenoxy]acetamide
CID 24658411
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514939
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
1-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]piperidine-4-carboxamide
CID 2976213

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide (CID 67851355) is N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(OC(C)C)c(CC3CCCN(N)C3c3ccccc3)c2)cc1.
What is the InChIKey of N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is DIBAGWWIXQGQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-21(2)35-28-17-14-26(31(4)36(33,34)27-15-12-22(3)13-16-27)20-25(28)19-24-11-8-18-32(30)29(24)23-9-6-5-7-10-23/h5-7,9-10,12-17,20-21,24,29H,8,11,18-19,30H2,1-4H3.
What are the key properties of N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide?
N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 507.70 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-amino-2-phenylpiperidin-3-yl)methyl]-4-propan-2-yloxyphenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 67851355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).