N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide

C18H40N2O4S3 — CID 156566660

IUPACN-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide
SMILESCCCC[C@H](C)NS(=O)(=O)C(C)CCC(C)(C)CCCNS(=O)(=O)C(C)S
InChIInChI=1S/C18H40N2O4S3/c1-7-8-10-15(2)20-26(21,22)16(3)11-13-18(5,6)12-9-14-19-27(23,24)17(4)25/h15-17,19-20,25H,7-14H2,1-6H3/t15-,16?,17?/m0/s1
InChIKeyATIBZQPTBGGGFW-GTPINHCMSA-N
MW444.73 g/mol
LogP3.65
Rot. Bonds15

About N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide

N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide (PubChem CID 156566660) has the molecular formula C18H40N2O4S3 and a molecular weight of 444.73 g/mol. Its IUPAC name is N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide
PubChem CID156566660
Molecular FormulaC18H40N2O4S3
Molecular Weight444.73 g/mol
Exact Mass444.22
IUPAC NameN-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide
SMILESCCCC[C@H](C)NS(=O)(=O)C(C)CCC(C)(C)CCCNS(=O)(=O)C(C)S
InChIInChI=1S/C18H40N2O4S3/c1-7-8-10-15(2)20-26(21,22)16(3)11-13-18(5,6)12-9-14-19-27(23,24)17(4)25/h15-17,19-20,25H,7-14H2,1-6H3/t15-,16?,17?/m0/s1
InChIKeyATIBZQPTBGGGFW-GTPINHCMSA-N
XLogP3.65
TPSA92.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.73
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide?
The IUPAC name of N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide (CID 156566660) is N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide.
What is the SMILES notation for N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide?
The canonical SMILES for N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide is CCCC[C@H](C)NS(=O)(=O)C(C)CCC(C)(C)CCCNS(=O)(=O)C(C)S.
What is the InChIKey of N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide?
The InChIKey is ATIBZQPTBGGGFW-GTPINHCMSA-N. The full InChI is InChI=1S/C18H40N2O4S3/c1-7-8-10-15(2)20-26(21,22)16(3)11-13-18(5,6)12-9-14-19-27(23,24)17(4)25/h15-17,19-20,25H,7-14H2,1-6H3/t15-,16?,17?/m0/s1.
What are the key properties of N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide?
N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide has a molecular weight of 444.73 g/mol, XLogP of 3.65, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-hexan-2-yl]-5,5-dimethyl-8-(1-sulfanylethylsulfonylamino)octane-2-sulfonamide is sourced from PubChem (CID 156566660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).