4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane

C23H30BrN3O4S — CID 71247838

IUPAC4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)O)CCCC1)C(C3)C2
InChIInChI=1S/C23H30BrN3O4S/c24-17-5-1-2-6-18(17)27(32(30)31)23(7-3-4-8-23)21(29)26-19-15-9-14-10-16(19)13-22(11-14,12-15)20(25)28/h1-2,5-6,14-16,19H,3-4,7-13H2,(H2,25,28)(H,26,29)(H,30,31)
InChIKeyTWAYRYOCHRISIG-UHFFFAOYSA-N
MW524.48 g/mol
LogP3.50
Rot. Bonds6

About 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane

4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane (PubChem CID 71247838) has the molecular formula C23H30BrN3O4S and a molecular weight of 524.48 g/mol. Its IUPAC name is 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane.

Molecular Properties

Compound Name4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
PubChem CID71247838
Molecular FormulaC23H30BrN3O4S
Molecular Weight524.48 g/mol
Exact Mass523.11
IUPAC Name4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)O)CCCC1)C(C3)C2
InChIInChI=1S/C23H30BrN3O4S/c24-17-5-1-2-6-18(17)27(32(30)31)23(7-3-4-8-23)21(29)26-19-15-9-14-10-16(19)13-22(11-14,12-15)20(25)28/h1-2,5-6,14-16,19H,3-4,7-13H2,(H2,25,28)(H,26,29)(H,30,31)
InChIKeyTWAYRYOCHRISIG-UHFFFAOYSA-N
XLogP3.50
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-bromo-N-sulfinatoanilino)cyclohexanecarbonyl]amino]-1-carbamoyladamantane
CID 71247935
1-carbamoyl-4-[[1-(2,6-dichloro-N-sulfinoanilino)cyclopropanecarbonyl]amino]adamantane
CID 71247747
1-carbamoyl-4-[[1-(2-methyl-N-sulfinatoanilino)cyclopentanecarbonyl]amino]adamantane
CID 71247841
7-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylindole
CID 118035245
1-carbamoyl-4-[[1-(3-fluoro-4-methyl-N-sulfinoanilino)cyclobutanecarbonyl]amino]adamantane
CID 71247556
5-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]-sulfinoamino]-1-methylpyrazole
CID 118035089
(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-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
4-[[1-[methyl-(4-phenylphenyl)sulfonylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543048
2-[[1-[(5-carbamoyl-2-adamantyl)carbamoyl]cyclopropyl]methyl-sulfinatoamino]thiophene
CID 118035341
4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035157

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane?
The IUPAC name of 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane (CID 71247838) is 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane.
What is the SMILES notation for 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane?
The canonical SMILES for 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane is NC(=O)C12CC3CC(C1)C(NC(=O)C1(N(c4ccccc4Br)S(=O)O)CCCC1)C(C3)C2.
What is the InChIKey of 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane?
The InChIKey is TWAYRYOCHRISIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrN3O4S/c24-17-5-1-2-6-18(17)27(32(30)31)23(7-3-4-8-23)21(29)26-19-15-9-14-10-16(19)13-22(11-14,12-15)20(25)28/h1-2,5-6,14-16,19H,3-4,7-13H2,(H2,25,28)(H,26,29)(H,30,31).
What are the key properties of 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane?
4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane has a molecular weight of 524.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromo-N-sulfinoanilino)cyclopentanecarbonyl]amino]-1-carbamoyladamantane is sourced from PubChem (CID 71247838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).