4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane

C24H31BrN3O4S- — CID 71247935

IUPAC4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)[O-])CCCCC1)C(C3)C2
InChIInChI=1S/C24H32BrN3O4S/c25-18-6-2-3-7-19(18)28(33(31)32)24(8-4-1-5-9-24)22(30)27-20-16-10-15-11-17(20)14-23(12-15,13-16)21(26)29/h2-3,6-7,15-17,20H,1,4-5,8-14H2,(H2,26,29)(H,27,30)(H,31,32)/p-1
InChIKeyJSIYBPLREKSGQC-UHFFFAOYSA-M
MW537.50 g/mol
LogP3.55
Rot. Bonds6

About 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane

4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane (PubChem CID 71247935) has the molecular formula C24H31BrN3O4S- and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane.

Molecular Properties

Compound Name4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
PubChem CID71247935
Molecular FormulaC24H31BrN3O4S-
Molecular Weight537.50 g/mol
Exact Mass536.12
IUPAC Name4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)[O-])CCCCC1)C(C3)C2
InChIInChI=1S/C24H32BrN3O4S/c25-18-6-2-3-7-19(18)28(33(31)32)24(8-4-1-5-9-24)22(30)27-20-16-10-15-11-17(20)14-23(12-15,13-16)21(26)29/h2-3,6-7,15-17,20H,1,4-5,8-14H2,(H2,26,29)(H,27,30)(H,31,32)/p-1
InChIKeyJSIYBPLREKSGQC-UHFFFAOYSA-M
XLogP3.55
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
CID 71247838
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
CID 71247841
1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
CID 71247747
2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
CID 118035341
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
CID 71247556
7-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylindole
CID 118035245
(3S,5R)-4-[[1-(2-fluorophenyl)cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 11696680
(3S,5R)-4-[(1-phenylcyclopropanecarbonyl)amino]adamantane-1-carboxamide
CID 11624224
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543048
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
CID 118035089
4-[[1-[(2-nitrophenyl)sulfonylamino]cyclopentanecarbonyl]amino]adamantane-1-carboxamide
CID 90294146

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane?
The IUPAC name of 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane (CID 71247935) is 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane.
What is the SMILES notation for 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane?
The canonical SMILES for 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane is NC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)[O-])CCCCC1)C(C3)C2.
What is the InChIKey of 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane?
The InChIKey is JSIYBPLREKSGQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32BrN3O4S/c25-18-6-2-3-7-19(18)28(33(31)32)24(8-4-1-5-9-24)22(30)27-20-16-10-15-11-17(20)14-23(12-15,13-16)21(26)29/h2-3,6-7,15-17,20H,1,4-5,8-14H2,(H2,26,29)(H,27,30)(H,31,32)/p-1.
What are the key properties of 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane?
4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane has a molecular weight of 537.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane is sourced from PubChem (CID 71247935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).