N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide

C14H25N3O2S — CID 107445229

IUPACN-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(NCCNC(C)(C)C)ccc1NS(C)(=O)=O
InChIInChI=1S/C14H25N3O2S/c1-11-10-12(15-8-9-16-14(2,3)4)6-7-13(11)17-20(5,18)19/h6-7,10,15-17H,8-9H2,1-5H3
InChIKeyXMMCQWRBEVLTOA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.17
Rot. Bonds6

About N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide

N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide (PubChem CID 107445229) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
PubChem CID107445229
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC NameN-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide
SMILESCc1cc(NCCNC(C)(C)C)ccc1NS(C)(=O)=O
InChIInChI=1S/C14H25N3O2S/c1-11-10-12(15-8-9-16-14(2,3)4)6-7-13(11)17-20(5,18)19/h6-7,10,15-17H,8-9H2,1-5H3
InChIKeyXMMCQWRBEVLTOA-UHFFFAOYSA-N
XLogP2.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(butylamino)-2-methylphenyl]methanesulfonamide
CID 43741283
N-[2-methyl-4-(prop-2-ynylamino)phenyl]methanesulfonamide
CID 63953895
5-[2-(tert-butylamino)ethylamino]-N,2-dimethylbenzenesulfonamide
CID 107445081
1-chloro-N-[4-(methanesulfonamido)-3-methylphenyl]methanesulfonamide
CID 55246411
N'-tert-butyl-N-(3-fluoro-4-methylphenyl)ethane-1,2-diamine
CID 107444586
N-[4-[(1-ethylpyrrol-3-yl)methylamino]-2-methylphenyl]methanesulfonamide
CID 66415349
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methylpropanamide
CID 34169606
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methyl-2-(methylamino)propanamide
CID 62835077
N-[2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]phenyl]methanesulfonamide
CID 43741273
2-amino-2-ethyl-N-[4-(methanesulfonamido)-3-methylphenyl]butanamide
CID 79813982
N-[2-methyl-4-(piperidin-2-ylmethylamino)phenyl]methanesulfonamide
CID 106633520
N-[4-(methanesulfonamido)-3-methylphenyl]-2-methyl-3-(methylamino)propanamide
CID 79195858

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide (CID 107445229) is N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide is Cc1cc(NCCNC(C)(C)C)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide?
The InChIKey is XMMCQWRBEVLTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-11-10-12(15-8-9-16-14(2,3)4)6-7-13(11)17-20(5,18)19/h6-7,10,15-17H,8-9H2,1-5H3.
What are the key properties of N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide?
N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(tert-butylamino)ethylamino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 107445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).