N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide

C15H18N4O3S — CID 97415042

IUPACN-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC[C@@H](O)c2cn(C)c3ccccc23)c1
InChIInChI=1S/C15H18N4O3S/c1-18-9-15(16-10-18)23(21,22)17-7-14(20)12-8-19(2)13-6-4-3-5-11(12)13/h3-6,8-10,14,17,20H,7H2,1-2H3/t14-/m1/s1
InChIKeyKKYFLGIFKHMMSV-CQSZACIVSA-N
MW334.40 g/mol
LogP0.92
Rot. Bonds5

About N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide

N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 97415042) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID97415042
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC NameN-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NC[C@@H](O)c2cn(C)c3ccccc23)c1
InChIInChI=1S/C15H18N4O3S/c1-18-9-15(16-10-18)23(21,22)17-7-14(20)12-8-19(2)13-6-4-3-5-11(12)13/h3-6,8-10,14,17,20H,7H2,1-2H3/t14-/m1/s1
InChIKeyKKYFLGIFKHMMSV-CQSZACIVSA-N
XLogP0.92
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide (CID 97415042) is N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NC[C@@H](O)c2cn(C)c3ccccc23)c1.
What is the InChIKey of N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is KKYFLGIFKHMMSV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-18-9-15(16-10-18)23(21,22)17-7-14(20)12-8-19(2)13-6-4-3-5-11(12)13/h3-6,8-10,14,17,20H,7H2,1-2H3/t14-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide?
N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 334.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 97415042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).