3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide

C12H21N3O4S2 — CID 106333253

IUPAC3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H21N3O4S2/c1-9-5-6-11(13)10(2)12(9)21(18,19)15-8-4-7-14-20(3,16)17/h5-6,14-15H,4,7-8,13H2,1-3H3
InChIKeyUWJYTNVKVVBLTE-UHFFFAOYSA-N
MW335.45 g/mol
LogP0.10
Rot. Bonds7

About 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide

3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 106333253) has the molecular formula C12H21N3O4S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
PubChem CID106333253
Molecular FormulaC12H21N3O4S2
Molecular Weight335.45 g/mol
Exact Mass335.10
IUPAC Name3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1ccc(N)c(C)c1S(=O)(=O)NCCCNS(C)(=O)=O
InChIInChI=1S/C12H21N3O4S2/c1-9-5-6-11(13)10(2)12(9)21(18,19)15-8-4-7-14-20(3,16)17/h5-6,14-15H,4,7-8,13H2,1-3H3
InChIKeyUWJYTNVKVVBLTE-UHFFFAOYSA-N
XLogP0.10
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,6-dimethyl-N-octylbenzenesulfonamide
CID 115566101
3-amino-2,6-dimethyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104758445
3-amino-N-(cyclopropylmethyl)-2,6-dimethylbenzenesulfonamide
CID 43257138
2-amino-6-chloro-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333183
4-amino-3-bromo-N-[3-(methanesulfonamido)propyl]benzenesulfonamide
CID 106333201
3-amino-2,6-dimethyl-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64630177
3-amino-2,6-dimethyl-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 43258406
tert-butyl N-[2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]ethyl]carbamate
CID 104932785
2-[(3-amino-2,6-dimethylphenyl)sulfonylamino]-N-ethylacetamide
CID 43566783
3-amino-2,6-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 63982653
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-2,6-dimethylbenzenesulfonamide
CID 106165818
3-amino-2,6-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 43256917

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide (CID 106333253) is 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide is Cc1ccc(N)c(C)c1S(=O)(=O)NCCCNS(C)(=O)=O.
What is the InChIKey of 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is UWJYTNVKVVBLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S2/c1-9-5-6-11(13)10(2)12(9)21(18,19)15-8-4-7-14-20(3,16)17/h5-6,14-15H,4,7-8,13H2,1-3H3.
What are the key properties of 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide?
3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 335.45 g/mol, XLogP of 0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-(methanesulfonamido)propyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 106333253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).