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

C13H17N3O3S — CID 99997680

IUPACN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide
SMILESCn1cccc1[C@@H](O)CCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H17N3O3S/c1-16-9-3-5-12(16)13(17)6-8-15-20(18,19)11-4-2-7-14-10-11/h2-5,7,9-10,13,15,17H,6,8H2,1H3/t13-/m0/s1
InChIKeySCKANZMITPTLCO-ZDUSSCGKSA-N
MW295.36 g/mol
LogP0.82
Rot. Bonds6

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

N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide (PubChem CID 99997680) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide
PubChem CID99997680
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide
SMILESCn1cccc1[C@@H](O)CCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C13H17N3O3S/c1-16-9-3-5-12(16)13(17)6-8-15-20(18,19)11-4-2-7-14-10-11/h2-5,7,9-10,13,15,17H,6,8H2,1H3/t13-/m0/s1
InChIKeySCKANZMITPTLCO-ZDUSSCGKSA-N
XLogP0.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide?
The IUPAC name of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide (CID 99997680) is N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide is Cn1cccc1[C@@H](O)CCNS(=O)(=O)c1cccnc1.
What is the InChIKey of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide?
The InChIKey is SCKANZMITPTLCO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-9-3-5-12(16)13(17)6-8-15-20(18,19)11-4-2-7-14-10-11/h2-5,7,9-10,13,15,17H,6,8H2,1H3/t13-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide?
N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide has a molecular weight of 295.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-3-(1-methylpyrrol-2-yl)propyl]pyridine-3-sulfonamide is sourced from PubChem (CID 99997680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).