N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline

C14H21NO4S2 — CID 100695188

IUPACN-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)[C@H]1CC1(C)C
InChIInChI=1S/C14H21NO4S2/c1-14(2)9-13(14)15(3)11-7-6-10(20(4,16)17)8-12(11)21(5,18)19/h6-8,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyPCXNKRPUTBVVOW-ZDUSSCGKSA-N
MW331.46 g/mol
LogP1.73
Rot. Bonds4

About N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline

N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline (PubChem CID 100695188) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
PubChem CID100695188
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC NameN-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline
SMILESCN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)[C@H]1CC1(C)C
InChIInChI=1S/C14H21NO4S2/c1-14(2)9-13(14)15(3)11-7-6-10(20(4,16)17)8-12(11)21(5,18)19/h6-8,13H,9H2,1-5H3/t13-/m0/s1
InChIKeyPCXNKRPUTBVVOW-ZDUSSCGKSA-N
XLogP1.73
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline (CID 100695188) is N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline is CN(c1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)[C@H]1CC1(C)C.
What is the InChIKey of N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
The InChIKey is PCXNKRPUTBVVOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-14(2)9-13(14)15(3)11-7-6-10(20(4,16)17)8-12(11)21(5,18)19/h6-8,13H,9H2,1-5H3/t13-/m0/s1.
What are the key properties of N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline?
N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline has a molecular weight of 331.46 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethylcyclopropyl]-N-methyl-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 100695188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).