N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide

C13H17ClN2O3S — CID 166269395

IUPACN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cc(Cl)cc(S(=O)(=O)NC23CC(N)(C2)C3)c1
InChIInChI=1S/C13H17ClN2O3S/c1-19-5-9-2-10(14)4-11(3-9)20(17,18)16-13-6-12(15,7-13)8-13/h2-4,16H,5-8,15H2,1H3
InChIKeyXGCCVVFHTRAZKA-UHFFFAOYSA-N
MW316.81 g/mol
LogP1.40
Rot. Bonds5

About N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide

N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide (PubChem CID 166269395) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide
PubChem CID166269395
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC NameN-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide
SMILESCOCc1cc(Cl)cc(S(=O)(=O)NC23CC(N)(C2)C3)c1
InChIInChI=1S/C13H17ClN2O3S/c1-19-5-9-2-10(14)4-11(3-9)20(17,18)16-13-6-12(15,7-13)8-13/h2-4,16H,5-8,15H2,1H3
InChIKeyXGCCVVFHTRAZKA-UHFFFAOYSA-N
XLogP1.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

O-[(3-chloro-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117343929
N-(2-amino-2-methylpropyl)-3-(methoxymethyl)benzenesulfonamide
CID 99819230
N-(1-ethylcyclobutyl)-2-methoxy-5-(methoxymethyl)benzenesulfonamide
CID 132971025
methyl N-[(3,5-dichlorophenyl)sulfonylamino]carbamate
CID 8501036
3,5-dichloro-N-[1-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 62521842
3,5-dichloro-N-[2-(2-methoxyethylamino)ethyl]benzenesulfonamide
CID 83039490
methyl 2-[(3,5-dichlorophenyl)sulfonylamino]acetate
CID 43404992
2-chloro-4-(methoxymethyl)benzenesulfonamide
CID 83271453
4-chloro-N-[3-(methoxymethyl)phenyl]-2-methylbenzenesulfonamide
CID 87026734
3,5-dichloro-N-[4-(chloromethyl)oxan-4-yl]benzenesulfonamide
CID 106301418
N-[(3,5-dichlorophenyl)methyl]-1-[3-(methoxymethyl)phenyl]methanamine
CID 61003276
3,5-dichloro-N-(cyclopropylmethyl)benzenesulfonamide
CID 2799391

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide?
The IUPAC name of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide (CID 166269395) is N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide is COCc1cc(Cl)cc(S(=O)(=O)NC23CC(N)(C2)C3)c1.
What is the InChIKey of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide?
The InChIKey is XGCCVVFHTRAZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-19-5-9-2-10(14)4-11(3-9)20(17,18)16-13-6-12(15,7-13)8-13/h2-4,16H,5-8,15H2,1H3.
What are the key properties of N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide?
N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide has a molecular weight of 316.81 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-1-bicyclo[1.1.1]pentanyl)-3-chloro-5-(methoxymethyl)benzenesulfonamide is sourced from PubChem (CID 166269395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).