N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine

C14H28ClNO6S — CID 140581503

IUPACN-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCO1
InChIInChI=1S/C14H28ClNO6S/c1-12(14(2,3)16-15)23(17,18)11-13-10-21-7-6-19-4-5-20-8-9-22-13/h12-13,16H,4-11H2,1-3H3
InChIKeyQMSAGIYTJUSQNG-UHFFFAOYSA-N
MW373.90 g/mol
LogP0.76
Rot. Bonds5

About N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine

N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine (PubChem CID 140581503) has the molecular formula C14H28ClNO6S and a molecular weight of 373.90 g/mol. Its IUPAC name is N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine.

Molecular Properties

Compound NameN-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
PubChem CID140581503
Molecular FormulaC14H28ClNO6S
Molecular Weight373.90 g/mol
Exact Mass373.13
IUPAC NameN-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCO1
InChIInChI=1S/C14H28ClNO6S/c1-12(14(2,3)16-15)23(17,18)11-13-10-21-7-6-19-4-5-20-8-9-22-13/h12-13,16H,4-11H2,1-3H3
InChIKeyQMSAGIYTJUSQNG-UHFFFAOYSA-N
XLogP0.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine
CID 140581492
N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
CID 87691638
N-(1,4-dioxan-2-ylmethyl)propane-2-sulfonamide
CID 61356040
ethane;2-ethyl-1,4-dioxane
CID 170734415
[2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-yl]carbamic acid
CID 123137352
2-ethyl-1,4,7,10,13,16-hexaoxacyclooctadecane;isocyanic acid
CID 91046910
tert-butyl-[1,4-dioxan-2-ylmethyl(methyl)sulfamoyl]carbamic acid
CID 66972068
N-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethyl)ethanamine
CID 12820576
N-(1,4-dioxan-2-ylmethyl)-2-methylsulfonylethanamine
CID 61023583
N-tert-butyl-2-(1,4,7,10,13,16-hexaoxacyclooctadec-2-yl)acetamide
CID 155141144
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethyl methanesulfonate
CID 10714329
N-(1,4-dioxan-2-ylmethyl)ethanesulfonamide
CID 61063379

Frequently Asked Questions

What is the IUPAC name of N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The IUPAC name of N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine (CID 140581503) is N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine.
What is the SMILES notation for N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The canonical SMILES for N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine is CC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCO1.
What is the InChIKey of N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The InChIKey is QMSAGIYTJUSQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28ClNO6S/c1-12(14(2,3)16-15)23(17,18)11-13-10-21-7-6-19-4-5-20-8-9-22-13/h12-13,16H,4-11H2,1-3H3.
What are the key properties of N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine has a molecular weight of 373.90 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-methyl-3-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine is sourced from PubChem (CID 140581503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).