N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide

C14H31N3O2S — CID 114516179

IUPACN-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-13(2)15-8-4-12-20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3
InChIKeyCJQZZJWTXANLEN-UHFFFAOYSA-N
MW305.49 g/mol
LogP1.03
Rot. Bonds9

About N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide

N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 114516179) has the molecular formula C14H31N3O2S and a molecular weight of 305.49 g/mol. Its IUPAC name is N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID114516179
Molecular FormulaC14H31N3O2S
Molecular Weight305.49 g/mol
Exact Mass305.21
IUPAC NameN-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)NCCC1CCN(C)CC1
InChIInChI=1S/C14H31N3O2S/c1-13(2)15-8-4-12-20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3
InChIKeyCJQZZJWTXANLEN-UHFFFAOYSA-N
XLogP1.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 106082653
4-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]butane-1-sulfonamide
CID 114516550
N-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107164561
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106088421
N-[2-[cyclopropyl(methyl)amino]ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 55142009
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 113267480
N-(2-cyclopentylethyl)propane-1-sulfonamide
CID 61383726
3-(propan-2-ylamino)-N-(thiolan-3-ylmethyl)propane-1-sulfonamide
CID 107297045
N-[2-(1-methylpiperidin-4-yl)ethyl]-1-(propylamino)propane-2-sulfonamide
CID 106082678
N-[3-(dimethylamino)propyl]-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54974106
N-(2-cyclobutylethyl)-4-(ethylamino)butane-1-sulfonamide
CID 113479488
N-(2-cyclopentyloxyethyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106064537

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide (CID 114516179) is N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)NCCC1CCN(C)CC1.
What is the InChIKey of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is CJQZZJWTXANLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O2S/c1-13(2)15-8-4-12-20(18,19)16-9-5-14-6-10-17(3)11-7-14/h13-16H,4-12H2,1-3H3.
What are the key properties of N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide?
N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 305.49 g/mol, XLogP of 1.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpiperidin-4-yl)ethyl]-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 114516179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).