1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea

C22H27ClN4O4S2 — CID 57259824

IUPAC1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
SMILESNC(=O)N(S)C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C22H27ClN4O4S2/c23-18-5-1-17-14-20(8-4-16(17)13-18)33(30,31)26-11-9-25(10-12-26)21(28)15-2-6-19(7-3-15)27(32)22(24)29/h1,4-5,8,13-15,19,32H,2-3,6-7,9-12H2,(H2,24,29)
InChIKeyBQKSAPIRVRRULJ-UHFFFAOYSA-N
MW511.07 g/mol
LogP3.11
Rot. Bonds4

About 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea

1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea (PubChem CID 57259824) has the molecular formula C22H27ClN4O4S2 and a molecular weight of 511.07 g/mol. Its IUPAC name is 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea.

Molecular Properties

Compound Name1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
PubChem CID57259824
Molecular FormulaC22H27ClN4O4S2
Molecular Weight511.07 g/mol
Exact Mass510.12
IUPAC Name1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
SMILESNC(=O)N(S)C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C22H27ClN4O4S2/c23-18-5-1-17-14-20(8-4-16(17)13-18)33(30,31)26-11-9-25(10-12-26)21(28)15-2-6-19(7-3-15)27(32)22(24)29/h1,4-5,8,13-15,19,32H,2-3,6-7,9-12H2,(H2,24,29)
InChIKeyBQKSAPIRVRRULJ-UHFFFAOYSA-N
XLogP3.11
TPSA104.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.07
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea?
The IUPAC name of 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea (CID 57259824) is 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea.
What is the SMILES notation for 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea?
The canonical SMILES for 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea is NC(=O)N(S)C1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea?
The InChIKey is BQKSAPIRVRRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O4S2/c23-18-5-1-17-14-20(8-4-16(17)13-18)33(30,31)26-11-9-25(10-12-26)21(28)15-2-6-19(7-3-15)27(32)22(24)29/h1,4-5,8,13-15,19,32H,2-3,6-7,9-12H2,(H2,24,29).
What are the key properties of 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea?
1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea has a molecular weight of 511.07 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea is sourced from PubChem (CID 57259824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).