N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide

C24H29N3O4S — CID 167034957

IUPACN-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide
SMILESCOc1ccc(CN(c2ccnc(C3(C#N)CCOCC3)c2)S(=O)(=O)C2CC(C)C2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-13-22(14-18)32(28,29)27(16-19-3-5-21(30-2)6-4-19)20-7-10-26-23(15-20)24(17-25)8-11-31-12-9-24/h3-7,10,15,18,22H,8-9,11-14,16H2,1-2H3
InChIKeyOQKSLGFIKJBAOS-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.80
Rot. Bonds7

About N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide

N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide (PubChem CID 167034957) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide
PubChem CID167034957
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide
SMILESCOc1ccc(CN(c2ccnc(C3(C#N)CCOCC3)c2)S(=O)(=O)C2CC(C)C2)cc1
InChIInChI=1S/C24H29N3O4S/c1-18-13-22(14-18)32(28,29)27(16-19-3-5-21(30-2)6-4-19)20-7-10-26-23(15-20)24(17-25)8-11-31-12-9-24/h3-7,10,15,18,22H,8-9,11-14,16H2,1-2H3
InChIKeyOQKSLGFIKJBAOS-UHFFFAOYSA-N
XLogP3.80
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide?
The IUPAC name of N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide (CID 167034957) is N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide.
What is the SMILES notation for N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide?
The canonical SMILES for N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide is COc1ccc(CN(c2ccnc(C3(C#N)CCOCC3)c2)S(=O)(=O)C2CC(C)C2)cc1.
What is the InChIKey of N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide?
The InChIKey is OQKSLGFIKJBAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-18-13-22(14-18)32(28,29)27(16-19-3-5-21(30-2)6-4-19)20-7-10-26-23(15-20)24(17-25)8-11-31-12-9-24/h3-7,10,15,18,22H,8-9,11-14,16H2,1-2H3.
What are the key properties of N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide?
N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide has a molecular weight of 455.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanooxan-4-yl)-4-pyridinyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-sulfonamide is sourced from PubChem (CID 167034957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).