N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide

C20H28ClNO3S — CID 7290341

IUPACN-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Cl)c(OC)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28ClNO3S/c1-3-19(20-10-13-6-14(11-20)8-15(7-13)12-20)22-26(23,24)16-4-5-17(21)18(9-16)25-2/h4-5,9,13-15,19,22H,3,6-8,10-12H2,1-2H3/t13?,14?,15?,19-,20?/m0/s1
InChIKeyHMCNXFWXSDQLLH-RNJZWHOHSA-N
MW397.97 g/mol
LogP4.62
Rot. Bonds6

About N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide

N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide (PubChem CID 7290341) has the molecular formula C20H28ClNO3S and a molecular weight of 397.97 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide
PubChem CID7290341
Molecular FormulaC20H28ClNO3S
Molecular Weight397.97 g/mol
Exact Mass397.15
IUPAC NameN-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(Cl)c(OC)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H28ClNO3S/c1-3-19(20-10-13-6-14(11-20)8-15(7-13)12-20)22-26(23,24)16-4-5-17(21)18(9-16)25-2/h4-5,9,13-15,19,22H,3,6-8,10-12H2,1-2H3/t13?,14?,15?,19-,20?/m0/s1
InChIKeyHMCNXFWXSDQLLH-RNJZWHOHSA-N
XLogP4.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.97
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide (CID 7290341) is N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide is CC[C@H](NS(=O)(=O)c1ccc(Cl)c(OC)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide?
The InChIKey is HMCNXFWXSDQLLH-RNJZWHOHSA-N. The full InChI is InChI=1S/C20H28ClNO3S/c1-3-19(20-10-13-6-14(11-20)8-15(7-13)12-20)22-26(23,24)16-4-5-17(21)18(9-16)25-2/h4-5,9,13-15,19,22H,3,6-8,10-12H2,1-2H3/t13?,14?,15?,19-,20?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide?
N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide has a molecular weight of 397.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)propyl]-4-chloro-3-methoxybenzenesulfonamide is sourced from PubChem (CID 7290341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).