2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide

C31H58N4O3S — CID 162648397

IUPAC2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-34-31(36)27-35(26-30(33)23-18-19-24-32)39(37,38)28-29-21-16-15-17-22-29/h15-17,21-22,30H,2-14,18-20,23-28,32-33H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyGZAUASMXDAVSSE-PMERELPUSA-N
MW566.90 g/mol
LogP5.87
Rot. Bonds26

About 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide

2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide (PubChem CID 162648397) has the molecular formula C31H58N4O3S and a molecular weight of 566.90 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide.

Molecular Properties

Compound Name2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide
PubChem CID162648397
Molecular FormulaC31H58N4O3S
Molecular Weight566.90 g/mol
Exact Mass566.42
IUPAC Name2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CN(C[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C31H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-34-31(36)27-35(26-30(33)23-18-19-24-32)39(37,38)28-29-21-16-15-17-22-29/h15-17,21-22,30H,2-14,18-20,23-28,32-33H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyGZAUASMXDAVSSE-PMERELPUSA-N
XLogP5.87
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.90
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide?
The IUPAC name of 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide (CID 162648397) is 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide.
What is the SMILES notation for 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide?
The canonical SMILES for 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide is CCCCCCCCCCCCCCCCNC(=O)CN(C[C@@H](N)CCCCN)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide?
The InChIKey is GZAUASMXDAVSSE-PMERELPUSA-N. The full InChI is InChI=1S/C31H58N4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-25-34-31(36)27-35(26-30(33)23-18-19-24-32)39(37,38)28-29-21-16-15-17-22-29/h15-17,21-22,30H,2-14,18-20,23-28,32-33H2,1H3,(H,34,36)/t30-/m0/s1.
What are the key properties of 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide?
2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide has a molecular weight of 566.90 g/mol, XLogP of 5.87, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzylsulfonyl-[(2S)-2,6-diaminohexyl]amino]-N-hexadecylacetamide is sourced from PubChem (CID 162648397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).