5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride

C31H39Cl2FN6O5S — CID 142688797

IUPAC5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(Cl)cc2F)CCN1Cc1ccc(Oc2ccc(NS(=O)(=O)CC)cc2)nc1.Cl
InChIInChI=1S/C31H38ClFN6O5S.ClH/c1-3-5-6-23-15-22(36-31(41)37-28-16-25(30(34)40)26(32)17-27(28)33)13-14-39(23)19-20-7-12-29(35-18-20)44-24-10-8-21(9-11-24)38-45(42,43)4-2;/h7-12,16-18,22-23,38H,3-6,13-15,19H2,1-2H3,(H2,34,40)(H2,36,37,41);1H
InChIKeyNUWNAAKSWCHOFL-UHFFFAOYSA-N
MW697.66 g/mol
LogP6.29
Rot. Bonds13

About 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride

5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride (PubChem CID 142688797) has the molecular formula C31H39Cl2FN6O5S and a molecular weight of 697.66 g/mol. Its IUPAC name is 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound Name5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride
PubChem CID142688797
Molecular FormulaC31H39Cl2FN6O5S
Molecular Weight697.66 g/mol
Exact Mass696.21
IUPAC Name5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride
SMILESCCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(Cl)cc2F)CCN1Cc1ccc(Oc2ccc(NS(=O)(=O)CC)cc2)nc1.Cl
InChIInChI=1S/C31H38ClFN6O5S.ClH/c1-3-5-6-23-15-22(36-31(41)37-28-16-25(30(34)40)26(32)17-27(28)33)13-14-39(23)19-20-7-12-29(35-18-20)44-24-10-8-21(9-11-24)38-45(42,43)4-2;/h7-12,16-18,22-23,38H,3-6,13-15,19H2,1-2H3,(H2,34,40)(H2,36,37,41);1H
InChIKeyNUWNAAKSWCHOFL-UHFFFAOYSA-N
XLogP6.29
TPSA155.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.66
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride?
The IUPAC name of 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride (CID 142688797) is 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride?
The canonical SMILES for 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride is CCCCC1CC(NC(=O)Nc2cc(C(N)=O)c(Cl)cc2F)CCN1Cc1ccc(Oc2ccc(NS(=O)(=O)CC)cc2)nc1.Cl.
What is the InChIKey of 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride?
The InChIKey is NUWNAAKSWCHOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClFN6O5S.ClH/c1-3-5-6-23-15-22(36-31(41)37-28-16-25(30(34)40)26(32)17-27(28)33)13-14-39(23)19-20-7-12-29(35-18-20)44-24-10-8-21(9-11-24)38-45(42,43)4-2;/h7-12,16-18,22-23,38H,3-6,13-15,19H2,1-2H3,(H2,34,40)(H2,36,37,41);1H.
What are the key properties of 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride?
5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride has a molecular weight of 697.66 g/mol, XLogP of 6.29, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-butyl-1-[[6-[4-(ethylsulfonylamino)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]carbamoylamino]-2-chloro-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 142688797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).