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

C14H28ClNO6S — CID 87691638

IUPACN-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NCl
InChIInChI=1S/C14H28ClNO6S/c1-14(2,16-15)3-10-23(17,18)12-13-11-21-7-6-19-4-5-20-8-9-22-13/h13,16H,3-12H2,1-2H3
InChIKeyLNSQEODBENFCHW-UHFFFAOYSA-N
MW373.90 g/mol
LogP0.76
Rot. Bonds6

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

N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine (PubChem CID 87691638) has the molecular formula C14H28ClNO6S and a molecular weight of 373.90 g/mol. Its IUPAC name is N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine.

Molecular Properties

Compound NameN-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
PubChem CID87691638
Molecular FormulaC14H28ClNO6S
Molecular Weight373.90 g/mol
Exact Mass373.13
IUPAC NameN-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine
SMILESCC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NCl
InChIInChI=1S/C14H28ClNO6S/c1-14(2,16-15)3-10-23(17,18)12-13-11-21-7-6-19-4-5-20-8-9-22-13/h13,16H,3-12H2,1-2H3
InChIKeyLNSQEODBENFCHW-UHFFFAOYSA-N
XLogP0.76
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The IUPAC name of N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine (CID 87691638) is N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine.
What is the SMILES notation for N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The canonical SMILES for N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine is CC(C)(CCS(=O)(=O)CC1COCCOCCOCCO1)NCl.
What is the InChIKey of N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
The InChIKey is LNSQEODBENFCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28ClNO6S/c1-14(2,16-15)3-10-23(17,18)12-13-11-21-7-6-19-4-5-20-8-9-22-13/h13,16H,3-12H2,1-2H3.
What are the key properties of N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine?
N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine has a molecular weight of 373.90 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-2-methyl-4-(1,4,7,10-tetraoxacyclododec-2-ylmethylsulfonyl)butan-2-amine is sourced from PubChem (CID 87691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).