N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide

C28H38N4O2S2 — CID 71456325

About N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide (PubChem CID 71456325) has the molecular formula C28H38N4O2S2 and a molecular weight of 526.77 g/mol. Its IUPAC name is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide
• PubChem CID: 71456325
• Molecular Formula: C28H38N4O2S2
• Molecular Weight: 526.77 g/mol
• Exact Mass: 526.24
• IUPAC Name: N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide
• SMILES: CCCN(CCC1CCC(NS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
• InChI: InChI=1S/C28H38N4O2S2/c1-2-17-32(23-14-15-25-26(19-23)35-28(29)30-25)18-16-20-10-12-22(13-11-20)31-36(33,34)27-9-5-7-21-6-3-4-8-24(21)27/h3-9,20,22-23,31H,2,10-19H2,1H3,(H2,29,30)/t20?,22?,23-/m0/s1
• InChIKey: NCPLEYDOVGXJBT-SDVLMSEASA-N
• XLogP: 5.38
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.77
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide?

The IUPAC name of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide (CID 71456325) is N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide.

What is the SMILES notation for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide?

The canonical SMILES for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide is CCCN(CCC1CCC(NS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1.

What is the InChIKey of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide?

The InChIKey is NCPLEYDOVGXJBT-SDVLMSEASA-N. The full InChI is InChI=1S/C28H38N4O2S2/c1-2-17-32(23-14-15-25-26(19-23)35-28(29)30-25)18-16-20-10-12-22(13-11-20)31-36(33,34)27-9-5-7-21-6-3-4-8-24(21)27/h3-9,20,22-23,31H,2,10-19H2,1H3,(H2,29,30)/t20?,22?,23-/m0/s1.

What are the key properties of N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide?

N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide has a molecular weight of 526.77 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]naphthalene-1-sulfonamide is sourced from PubChem (CID 71456325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).