4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C50H60ClN9O7S2 — CID 171057788

About 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 171057788) has the molecular formula C50H60ClN9O7S2 and a molecular weight of 998.67 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 171057788
• Molecular Formula: C50H60ClN9O7S2
• Molecular Weight: 998.67 g/mol
• Exact Mass: 997.37
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: C[C@@H](CCN1CCS(=O)(=NC2CC2)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C50H60ClN9O7S2/c1-34(16-19-57-24-26-68(64,27-25-57)55-39-8-9-39)54-45-13-11-42(30-46(45)60(62)63)69(65,66)56-49(61)43-12-10-40(29-47(43)67-41-28-36-15-18-52-48(36)53-32-41)59-22-20-58(21-23-59)33-37-14-17-50(2,3)31-44(37)35-4-6-38(51)7-5-35/h4-7,10-13,15,18,28-30,32,34,39,54H,8-9,14,16-17,19-27,31,33H2,1-3H3,(H,52,53)(H,56,61)/t34-/m0/s1
• InChIKey: JEVJCGQBQQYJID-UMSFTDKQSA-N
• XLogP: 8.96
• TPSA: 195.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.67
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 171057788) is 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is C[C@@H](CCN1CCS(=O)(=NC2CC2)CC1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)cc1[N+](=O)[O-].

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is JEVJCGQBQQYJID-UMSFTDKQSA-N. The full InChI is InChI=1S/C50H60ClN9O7S2/c1-34(16-19-57-24-26-68(64,27-25-57)55-39-8-9-39)54-45-13-11-42(30-46(45)60(62)63)69(65,66)56-49(61)43-12-10-40(29-47(43)67-41-28-36-15-18-52-48(36)53-32-41)59-22-20-58(21-23-59)33-37-14-17-50(2,3)31-44(37)35-4-6-38(51)7-5-35/h4-7,10-13,15,18,28-30,32,34,39,54H,8-9,14,16-17,19-27,31,33H2,1-3H3,(H,52,53)(H,56,61)/t34-/m0/s1.

What are the key properties of 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 998.67 g/mol, XLogP of 8.96, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-[4-[[(2S)-4-(1-cyclopropylimino-1-oxo-1,4-thiazinan-4-yl)butan-2-yl]amino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 171057788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).