N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide

C18H21N3O3S — CID 12711822

IUPACN-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O3S/c1-3-17(13-5-9-15(22)10-6-13)18(4-2)14-7-11-16(12-8-14)25(23,24)21-20-19/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyWSMINSRWJTXWBI-MSOLQXFVSA-N
MW359.45 g/mol
LogP5.08
Rot. Bonds7

About N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide

N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide (PubChem CID 12711822) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide
PubChem CID12711822
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide
SMILESCC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C18H21N3O3S/c1-3-17(13-5-9-15(22)10-6-13)18(4-2)14-7-11-16(12-8-14)25(23,24)21-20-19/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m1/s1
InChIKeyWSMINSRWJTXWBI-MSOLQXFVSA-N
XLogP5.08
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.45
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide?
The IUPAC name of N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide (CID 12711822) is N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide?
The canonical SMILES for N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide is CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(S(=O)(=O)N=[N+]=[N-])cc1.
What is the InChIKey of N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide?
The InChIKey is WSMINSRWJTXWBI-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-3-17(13-5-9-15(22)10-6-13)18(4-2)14-7-11-16(12-8-14)25(23,24)21-20-19/h5-12,17-18,22H,3-4H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide?
N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide has a molecular weight of 359.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-diazo-4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]benzenesulfonamide is sourced from PubChem (CID 12711822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).