N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide

C14H28N2O4S3 — CID 21404319

IUPACN-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide
SMILESCS(=O)(=O)N(SN(C1CCCCC1)S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C14H28N2O4S3/c1-22(17,18)15(13-9-5-3-6-10-13)21-16(23(2,19)20)14-11-7-4-8-12-14/h13-14H,3-12H2,1-2H3
InChIKeyHZBMTIPRYWQNBZ-UHFFFAOYSA-N
MW384.59 g/mol
LogP2.74
Rot. Bonds6

About N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide

N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide (PubChem CID 21404319) has the molecular formula C14H28N2O4S3 and a molecular weight of 384.59 g/mol. Its IUPAC name is N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide
PubChem CID21404319
Molecular FormulaC14H28N2O4S3
Molecular Weight384.59 g/mol
Exact Mass384.12
IUPAC NameN-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide
SMILESCS(=O)(=O)N(SN(C1CCCCC1)S(C)(=O)=O)C1CCCCC1
InChIInChI=1S/C14H28N2O4S3/c1-22(17,18)15(13-9-5-3-6-10-13)21-16(23(2,19)20)14-11-7-4-8-12-14/h13-14H,3-12H2,1-2H3
InChIKeyHZBMTIPRYWQNBZ-UHFFFAOYSA-N
XLogP2.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide?
The IUPAC name of N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide (CID 21404319) is N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide.
What is the SMILES notation for N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide?
The canonical SMILES for N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide is CS(=O)(=O)N(SN(C1CCCCC1)S(C)(=O)=O)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide?
The InChIKey is HZBMTIPRYWQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S3/c1-22(17,18)15(13-9-5-3-6-10-13)21-16(23(2,19)20)14-11-7-4-8-12-14/h13-14H,3-12H2,1-2H3.
What are the key properties of N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide?
N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide has a molecular weight of 384.59 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[cyclohexyl(methylsulfonyl)amino]sulfanylmethanesulfonamide is sourced from PubChem (CID 21404319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).