N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide

C27H26N6O3S3 — CID 98099902

About N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide

N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide (PubChem CID 98099902) has the molecular formula C27H26N6O3S3 and a molecular weight of 578.75 g/mol. Its IUPAC name is N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
• PubChem CID: 98099902
• Molecular Formula: C27H26N6O3S3
• Molecular Weight: 578.75 g/mol
• Exact Mass: 578.12
• IUPAC Name: N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide
• SMILES: C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(S(=O)(=O)NCc6ccccc6)cc5)nnc4c23)C1
• InChI: InChI=1S/C27H26N6O3S3/c1-17-7-12-21-22(13-17)38-26-24(21)25-31-32-27(33(25)16-28-26)37-15-23(34)30-19-8-10-20(11-9-19)39(35,36)29-14-18-5-3-2-4-6-18/h2-6,8-11,16-17,29H,7,12-15H2,1H3,(H,30,34)/t17-/m0/s1
• InChIKey: PGBFICMWWJCMOC-KRWDZBQOSA-N
• XLogP: 4.67
• TPSA: 118.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide (CID 98099902) is N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide is C[C@H]1CCc2c(sc3ncn4c(SCC(=O)Nc5ccc(S(=O)(=O)NCc6ccccc6)cc5)nnc4c23)C1.

What is the InChIKey of N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide?

The InChIKey is PGBFICMWWJCMOC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26N6O3S3/c1-17-7-12-21-22(13-17)38-26-24(21)25-31-32-27(33(25)16-28-26)37-15-23(34)30-19-8-10-20(11-9-19)39(35,36)29-14-18-5-3-2-4-6-18/h2-6,8-11,16-17,29H,7,12-15H2,1H3,(H,30,34)/t17-/m0/s1.

What are the key properties of N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide?

N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide has a molecular weight of 578.75 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(benzylsulfamoyl)phenyl]-2-[[(13S)-13-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 98099902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).