N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline

C15H21N3O4S2 — CID 124740758

IUPACN-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline
SMILESCC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ncc[nH]1
InChIInChI=1S/C15H21N3O4S2/c1-10(2)14(15-16-7-8-17-15)18-12-6-5-11(23(3,19)20)9-13(12)24(4,21)22/h5-10,14,18H,1-4H3,(H,16,17)/t14-/m0/s1
InChIKeyUXPGKPPYSHVILX-AWEZNQCLSA-N
MW371.48 g/mol
LogP2.03
Rot. Bonds6

About N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline

N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline (PubChem CID 124740758) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline.

Molecular Properties

Compound NameN-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline
PubChem CID124740758
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC NameN-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline
SMILESCC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ncc[nH]1
InChIInChI=1S/C15H21N3O4S2/c1-10(2)14(15-16-7-8-17-15)18-12-6-5-11(23(3,19)20)9-13(12)24(4,21)22/h5-10,14,18H,1-4H3,(H,16,17)/t14-/m0/s1
InChIKeyUXPGKPPYSHVILX-AWEZNQCLSA-N
XLogP2.03
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[2,4-bis(methylsulfonyl)anilino]-3,3-dimethylbutan-1-ol
CID 96504192
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-methylsulfonyl-2-nitroaniline
CID 25491273
(2R)-2-[2,4-bis(methylsulfonyl)anilino]-4-methylpentanoic acid
CID 122049106
2,4-bis(methylsulfonyl)-N-[(1S)-1-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]aniline
CID 97018973
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133312059
N-(dicyclopentylmethyl)-2,4-bis(methylsulfonyl)aniline
CID 133306325
N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]acetamide
CID 22883888
N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,2-dimethylpropanamide
CID 141434977
N-[1-(1-tert-butyl-3-methylpyrazol-4-yl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133477638
N-[1-(2-chloro-6-fluorophenyl)ethyl]-2,4-bis(methylsulfonyl)aniline
CID 133356473
1-N-[2,4-bis(methylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 78954539
(2R)-2-(2-fluoro-4-methylsulfonylanilino)-3-methylbutanoic acid
CID 122050702

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline?
The IUPAC name of N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline (CID 124740758) is N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline.
What is the SMILES notation for N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline?
The canonical SMILES for N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline is CC(C)[C@H](Nc1ccc(S(C)(=O)=O)cc1S(C)(=O)=O)c1ncc[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline?
The InChIKey is UXPGKPPYSHVILX-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-10(2)14(15-16-7-8-17-15)18-12-6-5-11(23(3,19)20)9-13(12)24(4,21)22/h5-10,14,18H,1-4H3,(H,16,17)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline?
N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline has a molecular weight of 371.48 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-imidazol-2-yl)-2-methylpropyl]-2,4-bis(methylsulfonyl)aniline is sourced from PubChem (CID 124740758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).