[(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

C28H29ClN6O6S2 — CID 99683115

About [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone

[(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 99683115) has the molecular formula C28H29ClN6O6S2 and a molecular weight of 645.16 g/mol. Its IUPAC name is [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
• PubChem CID: 99683115
• Molecular Formula: C28H29ClN6O6S2
• Molecular Weight: 645.16 g/mol
• Exact Mass: 644.13
• IUPAC Name: [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone
• SMILES: COc1cccc(-c2csc(-n3ncc(C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)[C@@H](C)C4)c3C(C)C)n2)c1
• InChI: InChI=1S/C28H29ClN6O6S2/c1-17(2)26-22(14-30-34(26)28-31-24(16-42-28)19-6-5-7-20(12-19)41-4)27(36)32-10-11-33(18(3)15-32)43(39,40)21-8-9-23(29)25(13-21)35(37)38/h5-9,12-14,16-18H,10-11,15H2,1-4H3/t18-/m0/s1
• InChIKey: MIBSUGSKCORJBK-SFHVURJKSA-N
• XLogP: 5.22
• TPSA: 140.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.16
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?

The IUPAC name of [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone (CID 99683115) is [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone.

What is the SMILES notation for [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?

The canonical SMILES for [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is COc1cccc(-c2csc(-n3ncc(C(=O)N4CCN(S(=O)(=O)c5ccc(Cl)c([N+](=O)[O-])c5)[C@@H](C)C4)c3C(C)C)n2)c1.

What is the InChIKey of [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?

The InChIKey is MIBSUGSKCORJBK-SFHVURJKSA-N. The full InChI is InChI=1S/C28H29ClN6O6S2/c1-17(2)26-22(14-30-34(26)28-31-24(16-42-28)19-6-5-7-20(12-19)41-4)27(36)32-10-11-33(18(3)15-32)43(39,40)21-8-9-23(29)25(13-21)35(37)38/h5-9,12-14,16-18H,10-11,15H2,1-4H3/t18-/m0/s1.

What are the key properties of [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone?

[(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 645.16 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(4-chloro-3-nitrophenyl)sulfonyl-3-methylpiperazin-1-yl]-[1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 99683115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).