N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide

C29H27N7O3S — CID 15657993

IUPACN-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27N7O3S/c1-2-19-36(28-26(13-8-18-30-28)29(37)33-40(38,39)23-9-4-3-5-10-23)20-21-14-16-22(17-15-21)24-11-6-7-12-25(24)27-31-34-35-32-27/h3-18H,2,19-20H2,1H3,(H,33,37)(H,31,32,34,35)
InChIKeyVLRKGPMCQGOJHK-UHFFFAOYSA-N
MW553.65 g/mol
LogP4.46
Rot. Bonds10

About N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide

N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide (PubChem CID 15657993) has the molecular formula C29H27N7O3S and a molecular weight of 553.65 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide
PubChem CID15657993
Molecular FormulaC29H27N7O3S
Molecular Weight553.65 g/mol
Exact Mass553.19
IUPAC NameN-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide
SMILESCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C29H27N7O3S/c1-2-19-36(28-26(13-8-18-30-28)29(37)33-40(38,39)23-9-4-3-5-10-23)20-21-14-16-22(17-15-21)24-11-6-7-12-25(24)27-31-34-35-32-27/h3-18H,2,19-20H2,1H3,(H,33,37)(H,31,32,34,35)
InChIKeyVLRKGPMCQGOJHK-UHFFFAOYSA-N
XLogP4.46
TPSA133.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.65
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide (CID 15657993) is N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide is CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide?
The InChIKey is VLRKGPMCQGOJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O3S/c1-2-19-36(28-26(13-8-18-30-28)29(37)33-40(38,39)23-9-4-3-5-10-23)20-21-14-16-22(17-15-21)24-11-6-7-12-25(24)27-31-34-35-32-27/h3-18H,2,19-20H2,1H3,(H,33,37)(H,31,32,34,35).
What are the key properties of N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide?
N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide has a molecular weight of 553.65 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxamide is sourced from PubChem (CID 15657993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).