(2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

C23H27ClN6O3S — CID 164573729

About (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide

(2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (PubChem CID 164573729) has the molecular formula C23H27ClN6O3S and a molecular weight of 503.03 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
• PubChem CID: 164573729
• Molecular Formula: C23H27ClN6O3S
• Molecular Weight: 503.03 g/mol
• Exact Mass: 502.16
• IUPAC Name: (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
• SMILES: Cc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c2[nH]ncc2c1
• InChI: InChI=1S/C23H27ClN6O3S/c1-15-11-16-14-25-27-22(16)21(12-15)34(32,33)30-6-5-20(30)23(31)26-17-3-4-19(18(24)13-17)29-9-7-28(2)8-10-29/h3-4,11-14,20H,5-10H2,1-2H3,(H,25,27)(H,26,31)/t20-/m0/s1
• InChIKey: WPPHKXBSYINBSQ-FQEVSTJZSA-N
• XLogP: 2.68
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.03
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?

The IUPAC name of (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide (CID 164573729) is (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is Cc1cc(S(=O)(=O)N2CC[C@H]2C(=O)Nc2ccc(N3CCN(C)CC3)c(Cl)c2)c2[nH]ncc2c1.

What is the InChIKey of (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?

The InChIKey is WPPHKXBSYINBSQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN6O3S/c1-15-11-16-14-25-27-22(16)21(12-15)34(32,33)30-6-5-20(30)23(31)26-17-3-4-19(18(24)13-17)29-9-7-28(2)8-10-29/h3-4,11-14,20H,5-10H2,1-2H3,(H,25,27)(H,26,31)/t20-/m0/s1.

What are the key properties of (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide?

(2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide has a molecular weight of 503.03 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide is sourced from PubChem (CID 164573729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).