N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C21H17N3O3S — CID 66609622

IUPACN-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25)
InChIKeyLGQSNALVWIMFPP-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.33
Rot. Bonds5

About N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 66609622) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID66609622
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1
InChIInChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25)
InChIKeyLGQSNALVWIMFPP-UHFFFAOYSA-N
XLogP3.33
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 66609622) is N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)c2ccccc2)cc1)c1cc2cnccc2[nH]1.
What is the InChIKey of N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is LGQSNALVWIMFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-21(20-12-16-14-22-11-10-19(16)24-20)23-13-15-6-8-18(9-7-15)28(26,27)17-4-2-1-3-5-17/h1-12,14,24H,13H2,(H,23,25).
What are the key properties of N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzenesulfonyl)phenyl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 66609622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).