N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

C23H29ClN6O3S — CID 171442771

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1)S(=O)(=O)c1cc(C)cc2cn[nH]c12
InChIInChI=1S/C23H29ClN6O3S/c1-4-30(34(32,33)21-12-16(2)11-17-14-25-27-23(17)21)15-22(31)26-18-5-6-20(19(24)13-18)29-9-7-28(3)8-10-29/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyDTVBESVMAPBDCZ-UHFFFAOYSA-N
MW505.04 g/mol
LogP2.93
Rot. Bonds7

About N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (PubChem CID 171442771) has the molecular formula C23H29ClN6O3S and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
PubChem CID171442771
Molecular FormulaC23H29ClN6O3S
Molecular Weight505.04 g/mol
Exact Mass504.17
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
SMILESCCN(CC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1)S(=O)(=O)c1cc(C)cc2cn[nH]c12
InChIInChI=1S/C23H29ClN6O3S/c1-4-30(34(32,33)21-12-16(2)11-17-14-25-27-23(17)21)15-22(31)26-18-5-6-20(19(24)13-18)29-9-7-28(3)8-10-29/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,25,27)(H,26,31)
InChIKeyDTVBESVMAPBDCZ-UHFFFAOYSA-N
XLogP2.93
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]-N-(3-methyl-4-morpholin-4-ylphenyl)acetamide
CID 171442889
N-(3-chloro-4-methoxyphenyl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 167168339
N-(4-acetyl-2,3-dihydro-1,4-benzoxazin-7-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 171442855
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154
N-(3-chloro-4-methylphenyl)-2-[ethyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetamide
CID 45372313
[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 141195641
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[methyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide
CID 164573617
N-(3-chloro-4-morpholin-4-ylphenyl)-2-[methyl-[(5-methyl-2-oxo-1,3-dihydroindol-7-yl)sulfonyl]amino]acetamide
CID 171395570
N-(3-chloro-4-cyanophenyl)-1-[(5-methyl-1H-indazol-7-yl)sulfonyl]azetidine-2-carboxamide
CID 171395599
N-(3,4-dimethylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-ethylamino]acetamide
CID 100781411
N-(3,4-dichlorophenyl)-2-[ethyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 3994526
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16803487

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide (CID 171442771) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is CCN(CC(=O)Nc1ccc(N2CCN(C)CC2)c(Cl)c1)S(=O)(=O)c1cc(C)cc2cn[nH]c12.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
The InChIKey is DTVBESVMAPBDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3S/c1-4-30(34(32,33)21-12-16(2)11-17-14-25-27-23(17)21)15-22(31)26-18-5-6-20(19(24)13-18)29-9-7-28(3)8-10-29/h5-6,11-14H,4,7-10,15H2,1-3H3,(H,25,27)(H,26,31).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide has a molecular weight of 505.04 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-[ethyl-[(5-methyl-1H-indazol-7-yl)sulfonyl]amino]acetamide is sourced from PubChem (CID 171442771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).