N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C21H30ClN3O6S — CID 134553492

IUPACN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCOC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C21H30ClN3O6S/c1-30-14-18(16-7-8-17(22)19(11-16)31-13-15-5-6-15)24-32(28,29)10-4-2-3-9-25-12-20(26)23-21(25)27/h7-8,11,15,18,24H,2-6,9-10,12-14H2,1H3,(H,23,26,27)/t18-/m1/s1
InChIKeyJCYBIQKWPDKCOO-GOSISDBHSA-N
MW488.01 g/mol
LogP2.46
Rot. Bonds14

About N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 134553492) has the molecular formula C21H30ClN3O6S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID134553492
Molecular FormulaC21H30ClN3O6S
Molecular Weight488.01 g/mol
Exact Mass487.15
IUPAC NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCOC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C21H30ClN3O6S/c1-30-14-18(16-7-8-17(22)19(11-16)31-13-15-5-6-15)24-32(28,29)10-4-2-3-9-25-12-20(26)23-21(25)27/h7-8,11,15,18,24H,2-6,9-10,12-14H2,1H3,(H,23,26,27)/t18-/m1/s1
InChIKeyJCYBIQKWPDKCOO-GOSISDBHSA-N
XLogP2.46
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.01
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 134553492) is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is COC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(Cl)c(OCC2CC2)c1.
What is the InChIKey of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is JCYBIQKWPDKCOO-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30ClN3O6S/c1-30-14-18(16-7-8-17(22)19(11-16)31-13-15-5-6-15)24-32(28,29)10-4-2-3-9-25-12-20(26)23-21(25)27/h7-8,11,15,18,24H,2-6,9-10,12-14H2,1H3,(H,23,26,27)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 488.01 g/mol, XLogP of 2.46, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-methoxyethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 134553492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).