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

C21H27ClF3N3O5S — CID 155370109

IUPACN-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)N[C@H](CC(F)(F)F)c2ccc(Cl)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C21H27ClF3N3O5S/c22-16-7-6-15(10-18(16)33-13-14-4-5-14)17(11-21(23,24)25)27-34(31,32)9-3-1-2-8-28-12-19(29)26-20(28)30/h6-7,10,14,17,27H,1-5,8-9,11-13H2,(H,26,29,30)/t17-/m1/s1
InChIKeyTZUYCNXTXSQSSO-QGZVFWFLSA-N
MW525.98 g/mol
LogP3.76
Rot. Bonds13

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

N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 155370109) has the molecular formula C21H27ClF3N3O5S and a molecular weight of 525.98 g/mol. Its IUPAC name is N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID155370109
Molecular FormulaC21H27ClF3N3O5S
Molecular Weight525.98 g/mol
Exact Mass525.13
IUPAC NameN-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESO=C1CN(CCCCCS(=O)(=O)N[C@H](CC(F)(F)F)c2ccc(Cl)c(OCC3CC3)c2)C(=O)N1
InChIInChI=1S/C21H27ClF3N3O5S/c22-16-7-6-15(10-18(16)33-13-14-4-5-14)17(11-21(23,24)25)27-34(31,32)9-3-1-2-8-28-12-19(29)26-20(28)30/h6-7,10,14,17,27H,1-5,8-9,11-13H2,(H,26,29,30)/t17-/m1/s1
InChIKeyTZUYCNXTXSQSSO-QGZVFWFLSA-N
XLogP3.76
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.98
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 155370109) is N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is O=C1CN(CCCCCS(=O)(=O)N[C@H](CC(F)(F)F)c2ccc(Cl)c(OCC3CC3)c2)C(=O)N1.
What is the InChIKey of N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is TZUYCNXTXSQSSO-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H27ClF3N3O5S/c22-16-7-6-15(10-18(16)33-13-14-4-5-14)17(11-21(23,24)25)27-34(31,32)9-3-1-2-8-28-12-19(29)26-20(28)30/h6-7,10,14,17,27H,1-5,8-9,11-13H2,(H,26,29,30)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 525.98 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-chloro-3-(cyclopropylmethoxy)phenyl]-3,3,3-trifluoropropyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155370109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).