N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine

C16H32ClNO7S — CID 140581492

IUPACN-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCOCCO1
InChIInChI=1S/C16H32ClNO7S/c1-14(16(2,3)18-17)26(19,20)13-15-12-24-9-8-22-5-4-21-6-7-23-10-11-25-15/h14-15,18H,4-13H2,1-3H3
InChIKeyPQKFEOMVSBUNJR-UHFFFAOYSA-N
MW417.95 g/mol
LogP0.78
Rot. Bonds5

About N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine

N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine (PubChem CID 140581492) has the molecular formula C16H32ClNO7S and a molecular weight of 417.95 g/mol. Its IUPAC name is N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine.

Molecular Properties

Compound NameN-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine
PubChem CID140581492
Molecular FormulaC16H32ClNO7S
Molecular Weight417.95 g/mol
Exact Mass417.16
IUPAC NameN-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCOCCO1
InChIInChI=1S/C16H32ClNO7S/c1-14(16(2,3)18-17)26(19,20)13-15-12-24-9-8-22-5-4-21-6-7-23-10-11-25-15/h14-15,18H,4-13H2,1-3H3
InChIKeyPQKFEOMVSBUNJR-UHFFFAOYSA-N
XLogP0.78
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.95
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
CID 140581503
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-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine?
The IUPAC name of N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine (CID 140581492) is N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine.
What is the SMILES notation for N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine?
The canonical SMILES for N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine is CC(C(C)(C)NCl)S(=O)(=O)CC1COCCOCCOCCOCCO1.
What is the InChIKey of N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine?
The InChIKey is PQKFEOMVSBUNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32ClNO7S/c1-14(16(2,3)18-17)26(19,20)13-15-12-24-9-8-22-5-4-21-6-7-23-10-11-25-15/h14-15,18H,4-13H2,1-3H3.
What are the key properties of N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine?
N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine has a molecular weight of 417.95 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-methyl-3-(1,4,7,10,13-pentaoxacyclopentadec-2-ylmethylsulfonyl)butan-2-amine is sourced from PubChem (CID 140581492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).