N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

C27H40N4O4S — CID 54582268

IUPACN-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)NCC(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C27H40N4O4S/c1-21-18-25(35-5)22(2)23(3)27(21)36(33,34)28-19-26(32)31(20-24-10-7-6-8-11-24)13-9-12-30-16-14-29(4)15-17-30/h6-8,10-11,18,28H,9,12-17,19-20H2,1-5H3
InChIKeyDXYGMJYWTLYBMU-UHFFFAOYSA-N
MW516.71 g/mol
LogP2.57
Rot. Bonds11

About N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide

N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (PubChem CID 54582268) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
PubChem CID54582268
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC NameN-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
SMILESCOc1cc(C)c(S(=O)(=O)NCC(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIInChI=1S/C27H40N4O4S/c1-21-18-25(35-5)22(2)23(3)27(21)36(33,34)28-19-26(32)31(20-24-10-7-6-8-11-24)13-9-12-30-16-14-29(4)15-17-30/h6-8,10-11,18,28H,9,12-17,19-20H2,1-5H3
InChIKeyDXYGMJYWTLYBMU-UHFFFAOYSA-N
XLogP2.57
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The IUPAC name of N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide (CID 54582268) is N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The canonical SMILES for N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is COc1cc(C)c(S(=O)(=O)NCC(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C.
What is the InChIKey of N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
The InChIKey is DXYGMJYWTLYBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-21-18-25(35-5)22(2)23(3)27(21)36(33,34)28-19-26(32)31(20-24-10-7-6-8-11-24)13-9-12-30-16-14-29(4)15-17-30/h6-8,10-11,18,28H,9,12-17,19-20H2,1-5H3.
What are the key properties of N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide?
N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide has a molecular weight of 516.71 g/mol, XLogP of 2.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide is sourced from PubChem (CID 54582268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).