N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide

C21H31NO3S — CID 562655

IUPACN-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(C)ccc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO3S/c1-4-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-26(23,24)19-7-14(2)5-6-18(19)25-3/h5-7,15-17,20,22H,4,8-13H2,1-3H3
InChIKeyCVOWOQXWMQJYLE-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.28
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide

N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 562655) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID562655
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC NameN-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1cc(C)ccc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H31NO3S/c1-4-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-26(23,24)19-7-14(2)5-6-18(19)25-3/h5-7,15-17,20,22H,4,8-13H2,1-3H3
InChIKeyCVOWOQXWMQJYLE-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide (CID 562655) is N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide is CCC(NS(=O)(=O)c1cc(C)ccc1OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is CVOWOQXWMQJYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-4-20(21-11-15-8-16(12-21)10-17(9-15)13-21)22-26(23,24)19-7-14(2)5-6-18(19)25-3/h5-7,15-17,20,22H,4,8-13H2,1-3H3.
What are the key properties of N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide?
N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 377.55 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 562655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).