N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide

C22H29N7O2S — CID 91195144

IUPACN-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide
SMILESCC(CNCc1ccccc1NS(=O)(=O)c1ccc(-n2cnnn2)nc1)C1CCCCC1
InChIInChI=1S/C22H29N7O2S/c1-17(18-7-3-2-4-8-18)13-23-14-19-9-5-6-10-21(19)26-32(30,31)20-11-12-22(24-15-20)29-16-25-27-28-29/h5-6,9-12,15-18,23,26H,2-4,7-8,13-14H2,1H3
InChIKeyNZGJUKBWDTUMMJ-UHFFFAOYSA-N
MW455.59 g/mol
LogP3.16
Rot. Bonds9

About N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide

N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide (PubChem CID 91195144) has the molecular formula C22H29N7O2S and a molecular weight of 455.59 g/mol. Its IUPAC name is N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide
PubChem CID91195144
Molecular FormulaC22H29N7O2S
Molecular Weight455.59 g/mol
Exact Mass455.21
IUPAC NameN-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide
SMILESCC(CNCc1ccccc1NS(=O)(=O)c1ccc(-n2cnnn2)nc1)C1CCCCC1
InChIInChI=1S/C22H29N7O2S/c1-17(18-7-3-2-4-8-18)13-23-14-19-9-5-6-10-21(19)26-32(30,31)20-11-12-22(24-15-20)29-16-25-27-28-29/h5-6,9-12,15-18,23,26H,2-4,7-8,13-14H2,1H3
InChIKeyNZGJUKBWDTUMMJ-UHFFFAOYSA-N
XLogP3.16
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.59
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide?
The IUPAC name of N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide (CID 91195144) is N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide.
What is the SMILES notation for N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide?
The canonical SMILES for N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide is CC(CNCc1ccccc1NS(=O)(=O)c1ccc(-n2cnnn2)nc1)C1CCCCC1.
What is the InChIKey of N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide?
The InChIKey is NZGJUKBWDTUMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2S/c1-17(18-7-3-2-4-8-18)13-23-14-19-9-5-6-10-21(19)26-32(30,31)20-11-12-22(24-15-20)29-16-25-27-28-29/h5-6,9-12,15-18,23,26H,2-4,7-8,13-14H2,1H3.
What are the key properties of N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide?
N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide has a molecular weight of 455.59 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-cyclohexylpropylamino)methyl]phenyl]-6-(tetrazol-1-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 91195144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).