N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide

C14H18N2O3S — CID 99997672

IUPACN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide
SMILESCn1cccc1[C@@H](O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-16-11-5-8-13(16)14(17)9-10-15-20(18,19)12-6-3-2-4-7-12/h2-8,11,14-15,17H,9-10H2,1H3/t14-/m0/s1
InChIKeyPVUNCGQIROBDRS-AWEZNQCLSA-N
MW294.38 g/mol
LogP1.43
Rot. Bonds6

About N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide

N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide (PubChem CID 99997672) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide
PubChem CID99997672
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide
SMILESCn1cccc1[C@@H](O)CCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H18N2O3S/c1-16-11-5-8-13(16)14(17)9-10-15-20(18,19)12-6-3-2-4-7-12/h2-8,11,14-15,17H,9-10H2,1H3/t14-/m0/s1
InChIKeyPVUNCGQIROBDRS-AWEZNQCLSA-N
XLogP1.43
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide (CID 99997672) is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide is Cn1cccc1[C@@H](O)CCNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide?
The InChIKey is PVUNCGQIROBDRS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-16-11-5-8-13(16)14(17)9-10-15-20(18,19)12-6-3-2-4-7-12/h2-8,11,14-15,17H,9-10H2,1H3/t14-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide?
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide has a molecular weight of 294.38 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 99997672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).