9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

C53H67N9O7S3 — CID 3006568

About 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide

9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (PubChem CID 3006568) has the molecular formula C53H67N9O7S3 and a molecular weight of 1038.38 g/mol. Its IUPAC name is 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.

Molecular Properties

• Compound Name: 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
• PubChem CID: 3006568
• Molecular Formula: C53H67N9O7S3
• Molecular Weight: 1038.38 g/mol
• Exact Mass: 1037.43
• IUPAC Name: 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
• SMILES: C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
• InChI: InChI=1S/C31H39N3O4S2.C22H28N6O3S/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31;1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-6,9-18H,3,7-8,19-25H2,1-2H3;4-8,13-15,24-26H,9-12H2,1-3H3
• InChIKey: FWHAFEJGCRSJTP-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 188.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.38
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?

The IUPAC name of 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide (CID 3006568) is 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide.

What is the SMILES notation for 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?

The canonical SMILES for 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCCN(Cc2ccccc2)CCCN(S(=O)(=O)c2ccc(C)cc2)C1.CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.

What is the InChIKey of 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?

The InChIKey is FWHAFEJGCRSJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O4S2.C22H28N6O3S/c1-26-11-15-30(16-12-26)39(35,36)33-21-7-19-32(25-29-9-5-4-6-10-29)20-8-22-34(24-28(3)23-33)40(37,38)31-17-13-27(2)14-18-31;1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-6,9-18H,3,7-8,19-25H2,1-2H3;4-8,13-15,24-26H,9-12H2,1-3H3.

What are the key properties of 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide?

9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide has a molecular weight of 1038.38 g/mol, XLogP of 7.55, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-benzyl-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane;N-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide is sourced from PubChem (CID 3006568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).