CID 163476741

C18H25BN4O4S — CID 163476741

IUPAC—
SMILES[B]c1ccc(S(=O)(=O)N2CCN=C2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25BN4O4S/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-20-8-9-23(16)28(25,26)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyZHOMXUUCEJKBEF-UHFFFAOYSA-N
MW404.30 g/mol
LogP0.39
Rot. Bonds2

About CID 163476741

CID 163476741 (PubChem CID 163476741) has the molecular formula C18H25BN4O4S and a molecular weight of 404.30 g/mol.

Molecular Properties

Compound NameCID 163476741
PubChem CID163476741
Molecular FormulaC18H25BN4O4S
Molecular Weight404.30 g/mol
Exact Mass404.17
IUPAC Name—
SMILES[B]c1ccc(S(=O)(=O)N2CCN=C2N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H25BN4O4S/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-20-8-9-23(16)28(25,26)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3
InChIKeyZHOMXUUCEJKBEF-UHFFFAOYSA-N
XLogP0.39
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
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CID 155710396
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CID 70890671
trans-(1R,2R)-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]cyclopropane-1-carboxylic acid
CID 135349589
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 4-(4-methylsulfonyl-2-pyrrolidin-1-ylphenyl)piperazine-1-carboxylate
CID 168515233
tert-butyl 4-[(6-chloro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 11739940
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781
tert-butyl 4-[5-[(4-methylsulfonylphenyl)methoxy]pyrimidin-2-yl]piperazine-1-carboxylate
CID 51029601
tert-butyl 4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperazine-1-carboxylate
CID 51301240

Frequently Asked Questions

What is the IUPAC name of CID 163476741?
The IUPAC name of CID 163476741 (CID 163476741) is not available.
What is the SMILES notation for CID 163476741?
The canonical SMILES for CID 163476741 is [B]c1ccc(S(=O)(=O)N2CCN=C2N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of CID 163476741?
The InChIKey is ZHOMXUUCEJKBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O4S/c1-18(2,3)27-17(24)22-12-10-21(11-13-22)16-20-8-9-23(16)28(25,26)15-6-4-14(19)5-7-15/h4-7H,8-13H2,1-3H3.
What are the key properties of CID 163476741?
CID 163476741 has a molecular weight of 404.30 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163476741 is sourced from PubChem (CID 163476741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).