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

C21H31ClN4O5S — CID 134553493

IUPACN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCNC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C21H31ClN4O5S/c1-23-12-18(16-7-8-17(22)19(11-16)31-14-15-5-6-15)25-32(29,30)10-4-2-3-9-26-13-20(27)24-21(26)28/h7-8,11,15,18,23,25H,2-6,9-10,12-14H2,1H3,(H,24,27,28)/t18-/m1/s1
InChIKeyGWFJABRLDUTDHB-GOSISDBHSA-N
MW487.02 g/mol
LogP2.03
Rot. Bonds14

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

N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 134553493) has the molecular formula C21H31ClN4O5S and a molecular weight of 487.02 g/mol. Its IUPAC name is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID134553493
Molecular FormulaC21H31ClN4O5S
Molecular Weight487.02 g/mol
Exact Mass486.17
IUPAC NameN-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCNC[C@@H](NS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1ccc(Cl)c(OCC2CC2)c1
InChIInChI=1S/C21H31ClN4O5S/c1-23-12-18(16-7-8-17(22)19(11-16)31-14-15-5-6-15)25-32(29,30)10-4-2-3-9-26-13-20(27)24-21(26)28/h7-8,11,15,18,23,25H,2-6,9-10,12-14H2,1H3,(H,24,27,28)/t18-/m1/s1
InChIKeyGWFJABRLDUTDHB-GOSISDBHSA-N
XLogP2.03
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 52.03
H-Bond Donors ≤ 53
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-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 134553493) is N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is CNC[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-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is GWFJABRLDUTDHB-GOSISDBHSA-N. The full InChI is InChI=1S/C21H31ClN4O5S/c1-23-12-18(16-7-8-17(22)19(11-16)31-14-15-5-6-15)25-32(29,30)10-4-2-3-9-26-13-20(27)24-21(26)28/h7-8,11,15,18,23,25H,2-6,9-10,12-14H2,1H3,(H,24,27,28)/t18-/m1/s1.
What are the key properties of N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1S)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-2-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 487.02 g/mol, XLogP of 2.03, 14 rotatable bonds, 3 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-(methylamino)ethyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 134553493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).