[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

C21H31N3O5S — CID 176952869

IUPAC[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCOc1ccc(C)cc1.CS(=O)Nc1ccc(CNC(=O)O)cc1.OC1CCNC1
InChIInChI=1S/C9H12N2O3S.C8H10O.C4H9NO/c1-15(14)11-8-4-2-7(3-5-8)6-10-9(12)13;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4/h2-5,10-11H,6H2,1H3,(H,12,13);3-6H,1-2H3;4-6H,1-3H2
InChIKeyDRVHNFVADUSDIA-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.50
Rot. Bonds5

About [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol

[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (PubChem CID 176952869) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.

Molecular Properties

Compound Name[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
PubChem CID176952869
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
SMILESCOc1ccc(C)cc1.CS(=O)Nc1ccc(CNC(=O)O)cc1.OC1CCNC1
InChIInChI=1S/C9H12N2O3S.C8H10O.C4H9NO/c1-15(14)11-8-4-2-7(3-5-8)6-10-9(12)13;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4/h2-5,10-11H,6H2,1H3,(H,12,13);3-6H,1-2H3;4-6H,1-3H2
InChIKeyDRVHNFVADUSDIA-UHFFFAOYSA-N
XLogP2.50
TPSA119.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119806005
1-cyclobutyl-N-methylmethanamine;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952176
formic acid;1-methoxy-4-methylbenzene;N-methyl-2-pyrrolidin-3-ylethanamine;pyrrolidin-3-ol
CID 176952877
formic acid;1-methoxy-4-methylbenzene;N-methyl-1-(4-methylpyrrolidin-3-yl)methanamine;pyrrolidin-3-ol
CID 176952556
formic acid;1-methoxy-4-methylbenzene;4-(methylaminomethyl)-1H-pyridin-2-one;pyrrolidin-3-ol
CID 176952716
2-(4-methoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide;hydrochloride
CID 142729709
1-chloro-4-methylbenzene;1-(4-chlorophenyl)-N-methylmethanamine;formic acid;pyrrolidin-3-ol
CID 176952574
N-[(4-methoxyphenyl)methyl]-3-(4-methylanilino)propanamide
CID 8833236
N-[[4-[4-(4-methylphenoxy)butanoylamino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 119722645
N,5-dimethyl-1,2-oxazol-3-amine;ethane;formic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol
CID 176952495
ethane;ethylcarbamic acid;1-methyl-4-phenylbenzene;pyrrolidine;pyrrolidin-3-ol
CID 176952475
N-[2-(dimethylamino)ethyl]-2-(4-methylphenoxy)acetamide;pyrrolidin-3-ol
CID 171619171

Frequently Asked Questions

What is the IUPAC name of [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The IUPAC name of [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol (CID 176952869) is [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol.
What is the SMILES notation for [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The canonical SMILES for [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is COc1ccc(C)cc1.CS(=O)Nc1ccc(CNC(=O)O)cc1.OC1CCNC1.
What is the InChIKey of [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
The InChIKey is DRVHNFVADUSDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S.C8H10O.C4H9NO/c1-15(14)11-8-4-2-7(3-5-8)6-10-9(12)13;1-7-3-5-8(9-2)6-4-7;6-4-1-2-5-3-4/h2-5,10-11H,6H2,1H3,(H,12,13);3-6H,1-2H3;4-6H,1-3H2.
What are the key properties of [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol?
[4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol has a molecular weight of 437.56 g/mol, XLogP of 2.50, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methanesulfinamido)phenyl]methylcarbamic acid;1-methoxy-4-methylbenzene;pyrrolidin-3-ol is sourced from PubChem (CID 176952869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).