N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide

C17H22ClNO2S — CID 24891090

IUPACN-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22ClNO2S/c1-11-15(18)3-2-4-16(11)22(20,21)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,19H,5-10H2,1H3
InChIKeyRDPXTHGSHYIUDU-UHFFFAOYSA-N
MW339.89 g/mol
LogP3.90
Rot. Bonds3

About N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide

N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide (PubChem CID 24891090) has the molecular formula C17H22ClNO2S and a molecular weight of 339.89 g/mol. Its IUPAC name is N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide
PubChem CID24891090
Molecular FormulaC17H22ClNO2S
Molecular Weight339.89 g/mol
Exact Mass339.11
IUPAC NameN-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide
SMILESCc1c(Cl)cccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22ClNO2S/c1-11-15(18)3-2-4-16(11)22(20,21)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,19H,5-10H2,1H3
InChIKeyRDPXTHGSHYIUDU-UHFFFAOYSA-N
XLogP3.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide (CID 24891090) is N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide is Cc1c(Cl)cccc1S(=O)(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide?
The InChIKey is RDPXTHGSHYIUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2S/c1-11-15(18)3-2-4-16(11)22(20,21)19-17-8-12-5-13(9-17)7-14(6-12)10-17/h2-4,12-14,19H,5-10H2,1H3.
What are the key properties of N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide?
N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide has a molecular weight of 339.89 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3-chloro-2-methylbenzenesulfonamide is sourced from PubChem (CID 24891090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).