N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide

C17H28N2O3S — CID 56806564

IUPACN-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C17H28N2O3S/c1-2-3-12-23(21,22)18-13-15-4-6-17(7-5-15)19-10-8-16(14-20)9-11-19/h4-7,16,18,20H,2-3,8-14H2,1H3
InChIKeyIWTVDDOXZQKYLH-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.11
Rot. Bonds8

About N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide

N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide (PubChem CID 56806564) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
PubChem CID56806564
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C17H28N2O3S/c1-2-3-12-23(21,22)18-13-15-4-6-17(7-5-15)19-10-8-16(14-20)9-11-19/h4-7,16,18,20H,2-3,8-14H2,1H3
InChIKeyIWTVDDOXZQKYLH-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
CID 110901067
2-ethoxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 110905358
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]butane-1-sulfonamide
CID 110640605
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860
[1-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905943
[1-[4-[[(3-ethylcyclopentyl)amino]methyl]phenyl]piperidin-4-yl]methanol
CID 111466478
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
3-[[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methylamino]methyl]phenol
CID 75405291
[1-[4-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 110905918
[1-[4-[[(1-methylpyrrol-2-yl)methylamino]methyl]phenyl]piperidin-4-yl]methanol
CID 111436552
N-[4-[(butylsulfonylamino)methyl]phenyl]-3-piperidin-1-ylpropanamide
CID 123945411

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide?
The IUPAC name of N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide (CID 56806564) is N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide.
What is the SMILES notation for N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide?
The canonical SMILES for N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide?
The InChIKey is IWTVDDOXZQKYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-2-3-12-23(21,22)18-13-15-4-6-17(7-5-15)19-10-8-16(14-20)9-11-19/h4-7,16,18,20H,2-3,8-14H2,1H3.
What are the key properties of N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide?
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide has a molecular weight of 340.49 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide is sourced from PubChem (CID 56806564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).