CID 71188100

C17H28BN2O4S2 — CID 71188100

IUPAC—
SMILES[B]=CS(=O)(=O)N(C)c1ccc(N(C)S(=O)(=O)CCCCCCCC)cc1
InChIInChI=1S/C17H28BN2O4S2/c1-4-5-6-7-8-9-14-25(21,22)19(2)16-10-12-17(13-11-16)20(3)26(23,24)15-18/h10-13,15H,4-9,14H2,1-3H3
InChIKeyDPYIYCPTPRSWMV-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.51
Rot. Bonds12

About CID 71188100

CID 71188100 (PubChem CID 71188100) has the molecular formula C17H28BN2O4S2 and a molecular weight of 399.37 g/mol.

Molecular Properties

Compound NameCID 71188100
PubChem CID71188100
Molecular FormulaC17H28BN2O4S2
Molecular Weight399.37 g/mol
Exact Mass399.16
IUPAC Name—
SMILES[B]=CS(=O)(=O)N(C)c1ccc(N(C)S(=O)(=O)CCCCCCCC)cc1
InChIInChI=1S/C17H28BN2O4S2/c1-4-5-6-7-8-9-14-25(21,22)19(2)16-10-12-17(13-11-16)20(3)26(23,24)15-18/h10-13,15H,4-9,14H2,1-3H3
InChIKeyDPYIYCPTPRSWMV-UHFFFAOYSA-N
XLogP2.51
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[butylsulfonyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
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N,N-dimethylheptane-1-sulfonamide
CID 118391256
N-butylsulfonyl-N-methylhexane-1-sulfonamide
CID 167138373
N-ethyl-N-methylheptane-1-sulfonamide
CID 131966885
N,N-diaminopentane-1-sulfonamide
CID 88729680
1-[4-[[4-[carbamoyl(pentylsulfonyl)amino]phenyl]methyl]phenyl]-1-pentylsulfonylurea
CID 67851711
N-[4-[ethylsulfonyl(methyl)amino]phenyl]prop-2-enamide
CID 139018728
N,N-dioctyldodecane-1-sulfonamide
CID 15510197
N-(4-hydroxyphenyl)-N-methyl-2-methylsulfonylethanesulfonamide
CID 55175048

Frequently Asked Questions

What is the IUPAC name of CID 71188100?
The IUPAC name of CID 71188100 (CID 71188100) is not available.
What is the SMILES notation for CID 71188100?
The canonical SMILES for CID 71188100 is [B]=CS(=O)(=O)N(C)c1ccc(N(C)S(=O)(=O)CCCCCCCC)cc1.
What is the InChIKey of CID 71188100?
The InChIKey is DPYIYCPTPRSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BN2O4S2/c1-4-5-6-7-8-9-14-25(21,22)19(2)16-10-12-17(13-11-16)20(3)26(23,24)15-18/h10-13,15H,4-9,14H2,1-3H3.
What are the key properties of CID 71188100?
CID 71188100 has a molecular weight of 399.37 g/mol, XLogP of 2.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71188100 is sourced from PubChem (CID 71188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).