methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate

C16H26N4O4S — CID 113071434

IUPACmethyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
SMILESCOC(=O)NCCN(c1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-18-10-12-19(13-11-18)14-4-6-15(7-5-14)20(25(3,22)23)9-8-17-16(21)24-2/h4-7H,8-13H2,1-3H3,(H,17,21)
InChIKeyBORYMYUDMVKFDG-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.56
Rot. Bonds6

About methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate

methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate (PubChem CID 113071434) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
PubChem CID113071434
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Namemethyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate
SMILESCOC(=O)NCCN(c1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-18-10-12-19(13-11-18)14-4-6-15(7-5-14)20(25(3,22)23)9-8-17-16(21)24-2/h4-7H,8-13H2,1-3H3,(H,17,21)
InChIKeyBORYMYUDMVKFDG-UHFFFAOYSA-N
XLogP0.56
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.56
H-Bond Donors ≤ 51
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

methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl N-[2-(4-tert-butyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069636
2-methyl-N-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113071351
1-cyclopropyl-3-[2-(N-methylsulfonyl-4-pyrrolidin-1-ylanilino)ethyl]urea
CID 113071369
methyl N-[2-(2,6-dichloro-N-methylsulfonylanilino)ethyl]carbamate
CID 113072035
N-(2-methoxyethyl)-3-[4-(4-methylpiperidin-1-yl)-N-methylsulfonylanilino]propanamide
CID 113145839
ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
methyl N-[2-(3-bromo-N-methylsulfonylanilino)ethyl]carbamate
CID 113071573
methyl N-[2-(2-ethyl-6-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113069326
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
tert-butyl N-[2-(4-ethoxy-N-methylsulfonylanilino)ethyl]carbamate
CID 113070634
3-[4-(4-methylpiperidin-1-yl)-N-methylsulfonylanilino]-N-propylpropanamide
CID 113145831

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate?
The IUPAC name of methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate (CID 113071434) is methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate is COC(=O)NCCN(c1ccc(N2CCN(C)CC2)cc1)S(C)(=O)=O.
What is the InChIKey of methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate?
The InChIKey is BORYMYUDMVKFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-18-10-12-19(13-11-18)14-4-6-15(7-5-14)20(25(3,22)23)9-8-17-16(21)24-2/h4-7H,8-13H2,1-3H3,(H,17,21).
What are the key properties of methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate?
methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate has a molecular weight of 370.48 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(4-methylpiperazin-1-yl)-N-methylsulfonylanilino]ethyl]carbamate is sourced from PubChem (CID 113071434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).