cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide

C19H30N4O5S — CID 172613142

IUPACcis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide
SMILESCOc1ccnc(C2CCC(OC[C@]3(C(N)=O)CC[C@H](NS(C)(=O)=O)C3)CC2)n1
InChIInChI=1S/C19H30N4O5S/c1-27-16-8-10-21-17(22-16)13-3-5-15(6-4-13)28-12-19(18(20)24)9-7-14(11-19)23-29(2,25)26/h8,10,13-15,23H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14-,15?,19-/m0/s1
InChIKeyMSVFUSHPDGNAAZ-GYWLZCDHSA-N
MW426.54 g/mol
LogP1.10
Rot. Bonds8

About cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide

cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide (PubChem CID 172613142) has the molecular formula C19H30N4O5S and a molecular weight of 426.54 g/mol. Its IUPAC name is cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide
PubChem CID172613142
Molecular FormulaC19H30N4O5S
Molecular Weight426.54 g/mol
Exact Mass426.19
IUPAC Namecis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide
SMILESCOc1ccnc(C2CCC(OC[C@]3(C(N)=O)CC[C@H](NS(C)(=O)=O)C3)CC2)n1
InChIInChI=1S/C19H30N4O5S/c1-27-16-8-10-21-17(22-16)13-3-5-15(6-4-13)28-12-19(18(20)24)9-7-14(11-19)23-29(2,25)26/h8,10,13-15,23H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14-,15?,19-/m0/s1
InChIKeyMSVFUSHPDGNAAZ-GYWLZCDHSA-N
XLogP1.10
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide (CID 172613142) is cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide is COc1ccnc(C2CCC(OC[C@]3(C(N)=O)CC[C@H](NS(C)(=O)=O)C3)CC2)n1.
What is the InChIKey of cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide?
The InChIKey is MSVFUSHPDGNAAZ-GYWLZCDHSA-N. The full InChI is InChI=1S/C19H30N4O5S/c1-27-16-8-10-21-17(22-16)13-3-5-15(6-4-13)28-12-19(18(20)24)9-7-14(11-19)23-29(2,25)26/h8,10,13-15,23H,3-7,9,11-12H2,1-2H3,(H2,20,24)/t13?,14-,15?,19-/m0/s1.
What are the key properties of cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide?
cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-3-(methanesulfonamido)-1-[[4-(4-methoxypyrimidin-2-yl)cyclohexyl]oxymethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 172613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).