N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide

C23H32N4O4S2 — CID 167812619

IUPACN-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide
SMILESCC(CC1CCCCC1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N1CC(c2ncccn2)C1
InChIInChI=1S/C23H32N4O4S2/c1-17(13-18-7-4-3-5-8-18)26-33(30,31)22-14-20(32(2,28)29)9-10-21(22)27-15-19(16-27)23-24-11-6-12-25-23/h6,9-12,14,17-19,26H,3-5,7-8,13,15-16H2,1-2H3
InChIKeyJSCQNCJNZMQPQK-UHFFFAOYSA-N
MW492.67 g/mol
LogP3.12
Rot. Bonds8

About N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide

N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide (PubChem CID 167812619) has the molecular formula C23H32N4O4S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide
PubChem CID167812619
Molecular FormulaC23H32N4O4S2
Molecular Weight492.67 g/mol
Exact Mass492.19
IUPAC NameN-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide
SMILESCC(CC1CCCCC1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N1CC(c2ncccn2)C1
InChIInChI=1S/C23H32N4O4S2/c1-17(13-18-7-4-3-5-8-18)26-33(30,31)22-14-20(32(2,28)29)9-10-21(22)27-15-19(16-27)23-24-11-6-12-25-23/h6,9-12,14,17-19,26H,3-5,7-8,13,15-16H2,1-2H3
InChIKeyJSCQNCJNZMQPQK-UHFFFAOYSA-N
XLogP3.12
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide?
The IUPAC name of N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide (CID 167812619) is N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide.
What is the SMILES notation for N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide?
The canonical SMILES for N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide is CC(CC1CCCCC1)NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1N1CC(c2ncccn2)C1.
What is the InChIKey of N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide?
The InChIKey is JSCQNCJNZMQPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4S2/c1-17(13-18-7-4-3-5-8-18)26-33(30,31)22-14-20(32(2,28)29)9-10-21(22)27-15-19(16-27)23-24-11-6-12-25-23/h6,9-12,14,17-19,26H,3-5,7-8,13,15-16H2,1-2H3.
What are the key properties of N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide?
N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide has a molecular weight of 492.67 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclohexylpropan-2-yl)-5-methylsulfonyl-2-(3-pyrimidin-2-ylazetidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 167812619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).