(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide

C18H22N4O5S — CID 72793721

IUPAC(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESN#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H22N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-5,15-16H,7-13H2,(H,20,23)/t15-,16-/m1/s1
InChIKeyVXNVJCGMKWPZNC-HZPDHXFCSA-N
MW406.46 g/mol
LogP-0.58
Rot. Bonds5

About (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 72793721) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide
PubChem CID72793721
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide
SMILESN#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1
InChIInChI=1S/C18H22N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-5,15-16H,7-13H2,(H,20,23)/t15-,16-/m1/s1
InChIKeyVXNVJCGMKWPZNC-HZPDHXFCSA-N
XLogP-0.58
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide (CID 72793721) is (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide is N#CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)N1CCOCC1.
What is the InChIKey of (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is VXNVJCGMKWPZNC-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H22N4O5S/c19-6-7-20-17(23)15-12-22(28(25,26)14-4-2-1-3-5-14)13-16(15)18(24)21-8-10-27-11-9-21/h1-5,15-16H,7-13H2,(H,20,23)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 406.46 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(benzenesulfonyl)-N-(cyanomethyl)-4-(morpholine-4-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 72793721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).