5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide

C17H33N3O4S2 — CID 89215100

IUPAC5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide
SMILESC=CC[C@H](/C=C\CS(N)(=O)=O)CCNC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C17H33N3O4S2/c1-4-8-16(9-7-14-26(18,23)24)11-13-19-17(21)10-5-6-12-20-25(22)15(2)3/h4,7,9,15-16,20H,1,5-6,8,10-14H2,2-3H3,(H,19,21)(H2,18,23,24)/b9-7-/t16-,25?/m1/s1
InChIKeyUGQIXQJBWMKHNY-RJRZJZNKSA-N
MW407.60 g/mol
LogP1.36
Rot. Bonds15

About 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide

5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide (PubChem CID 89215100) has the molecular formula C17H33N3O4S2 and a molecular weight of 407.60 g/mol. Its IUPAC name is 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide.

Molecular Properties

Compound Name5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide
PubChem CID89215100
Molecular FormulaC17H33N3O4S2
Molecular Weight407.60 g/mol
Exact Mass407.19
IUPAC Name5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide
SMILESC=CC[C@H](/C=C\CS(N)(=O)=O)CCNC(=O)CCCCNS(=O)C(C)C
InChIInChI=1S/C17H33N3O4S2/c1-4-8-16(9-7-14-26(18,23)24)11-13-19-17(21)10-5-6-12-20-25(22)15(2)3/h4,7,9,15-16,20H,1,5-6,8,10-14H2,2-3H3,(H,19,21)(H2,18,23,24)/b9-7-/t16-,25?/m1/s1
InChIKeyUGQIXQJBWMKHNY-RJRZJZNKSA-N
XLogP1.36
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide?
The IUPAC name of 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide (CID 89215100) is 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide.
What is the SMILES notation for 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide?
The canonical SMILES for 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide is C=CC[C@H](/C=C\CS(N)(=O)=O)CCNC(=O)CCCCNS(=O)C(C)C.
What is the InChIKey of 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide?
The InChIKey is UGQIXQJBWMKHNY-RJRZJZNKSA-N. The full InChI is InChI=1S/C17H33N3O4S2/c1-4-8-16(9-7-14-26(18,23)24)11-13-19-17(21)10-5-6-12-20-25(22)15(2)3/h4,7,9,15-16,20H,1,5-6,8,10-14H2,2-3H3,(H,19,21)(H2,18,23,24)/b9-7-/t16-,25?/m1/s1.
What are the key properties of 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide?
5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide has a molecular weight of 407.60 g/mol, XLogP of 1.36, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propan-2-ylsulfinylamino)-N-[(Z,3S)-3-prop-2-enyl-6-sulfamoylhex-4-enyl]pentanamide is sourced from PubChem (CID 89215100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).